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CHEMDIV-ZINC06940650

 MMsINC code: MMs01066031
Type: Neutral
Formula: C24H35N3O4
SMILES:   O1c2c(c3c(oc(C(=O)NCCCN4CCN(CC4)CC)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C24H35N3O4/c1-5-26-11-13-27(14-12-26)10-6-9-25-23(29)22-16(2)20-18(30-22)7-8-19-21(20)17(28)15-24(3,4)31-19/h7-8,17,28H,5-6,9-15H2,1-4H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.58976  SlogP: 3.18862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198363  Sterimol/B1: 2.57114  Sterimol/B2: 2.87421  Sterimol/B3: 4.32523
  Sterimol/B4: 6.619  Sterimol/L: 23.5025 
 
 Surface and Volume Properties
  Accessible surface: 751.815  Positive charged surface: 582.549  Negative charged surface: 164.151  Volume: 426.25
  Hydrophobic surface: 607.229  Hydrophilic surface: 144.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01066032
CHEMDIV-ZINC06940650