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PUBCHEM-ZINC03687085

 MMsINC code: MMs03041832
Type: Neutral
Formula: C25H29N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN
InChI:   InChI=1/C25H29N3O/c1-3-17-10-12-22-21(16-17)19(8-5-6-14-26)24(28-22)20-11-13-23(29-4-2)25-18(20)9-7-15-27-25/h7,9-13,15-16,28H,3-6,8,14,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.15516  SlogP: 5.62554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146115  Sterimol/B1: 2.86833  Sterimol/B2: 5.3799  Sterimol/B3: 6.82814
  Sterimol/B4: 7.92157  Sterimol/L: 18.7262 
 
 Surface and Volume Properties
  Accessible surface: 720.875  Positive charged surface: 525.334  Negative charged surface: 189.861  Volume: 404.75
  Hydrophobic surface: 561.942  Hydrophilic surface: 158.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03041833
PUBCHEM-ZINC03687085