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ANALYTICONDISCOVERY-ZINC03841672

 MMsINC code: MMs00028400
Type: Neutral
Formula: C27H37N3O4
SMILES:   O1CCN(CC1)CCNC(=O)C(C)C1CCc2c(C1O)c(C)c(OCc1cccnc1)cc2C
InChI:   InChI=1/C27H37N3O4/c1-18-15-24(34-17-21-5-4-8-28-16-21)20(3)25-22(18)6-7-23(26(25)31)19(2)27(32)29-9-10-30-11-13-33-14-12-30/h4-5,8,15-16,19,23,26,31H,6-7,9-14,17H2,1-3H3,(H,29,32)/t19-,23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.61 g/mol  logS: -3.57148  SlogP: 3.31961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041938  Sterimol/B1: 2.31954  Sterimol/B2: 3.35312  Sterimol/B3: 4.64346
  Sterimol/B4: 11.0206  Sterimol/L: 20.9628 
 
 Surface and Volume Properties
  Accessible surface: 807.679  Positive charged surface: 621.813  Negative charged surface: 185.866  Volume: 466
  Hydrophobic surface: 695.819  Hydrophilic surface: 111.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00028401
ANALYTICONDISCOVERY-ZINC03841672