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CHEMDIV-ZINC06912471

 MMsINC code: MMs01059922
Type: Neutral
Formula: C20H29N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C20H29N3O2/c1-4-23-16(3)15(2)18-14-17(6-7-19(18)23)20(24)21-8-5-9-22-10-12-25-13-11-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -2.90713  SlogP: 2.99654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185068  Sterimol/B1: 2.48549  Sterimol/B2: 2.61183  Sterimol/B3: 3.73364
  Sterimol/B4: 7.71435  Sterimol/L: 20.182 
 
 Surface and Volume Properties
  Accessible surface: 653.551  Positive charged surface: 485.231  Negative charged surface: 163.1  Volume: 357.375
  Hydrophobic surface: 567.369  Hydrophilic surface: 86.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01059923
CHEMDIV-ZINC06912471