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CHEMDIV-ZINC05043673

 MMsINC code: MMs00982837
Type: Neutral
Formula: C25H35N3O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NC2CCCCC2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C25H35N3O2/c1-3-19-9-11-21(12-10-19)25-27-23(18(2)30-25)17-28-15-13-20(14-16-28)24(29)26-22-7-5-4-6-8-22/h9-12,20,22H,3-8,13-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -6.16454  SlogP: 5.13969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468423  Sterimol/B1: 2.3086  Sterimol/B2: 3.81773  Sterimol/B3: 3.84106
  Sterimol/B4: 10.7608  Sterimol/L: 20.3463 
 
 Surface and Volume Properties
  Accessible surface: 766.207  Positive charged surface: 562.163  Negative charged surface: 204.043  Volume: 427.375
  Hydrophobic surface: 682.882  Hydrophilic surface: 83.325
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982838
CHEMDIV-ZINC05043673