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CHEMDIV-ZINC06842017

 MMsINC code: MMs01046302
Type: Neutral
Formula: C21H29N3O4
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)C(=O)N1CC(Oc2c1cccc2)C
InChI:   InChI=1/C21H29N3O4/c1-15-14-24(18-6-2-3-7-19(18)28-15)21(26)23-10-8-16(9-11-23)20(25)22-13-17-5-4-12-27-17/h2-3,6-7,15-17H,4-5,8-14H2,1H3,(H,22,25)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -2.91909  SlogP: 2.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752092  Sterimol/B1: 2.03628  Sterimol/B2: 2.56246  Sterimol/B3: 5.74068
  Sterimol/B4: 8.2764  Sterimol/L: 19.3697 
 
 Surface and Volume Properties
  Accessible surface: 674.957  Positive charged surface: 503.094  Negative charged surface: 171.863  Volume: 373
  Hydrophobic surface: 574.047  Hydrophilic surface: 100.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.