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PUBCHEM-ZINC03686689

 MMsINC code: MMs03041626
Type: Neutral
Formula: C25H29N3O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C
InChI:   InChI=1/C25H29N3O/c1-4-29-21-13-12-19(18-9-7-15-27-25(18)21)24-20(8-5-6-14-26)22-16(2)10-11-17(3)23(22)28-24/h7,9-13,15,28H,4-6,8,14,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.80041  SlogP: 5.68001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191059  Sterimol/B1: 2.69115  Sterimol/B2: 5.49559  Sterimol/B3: 7.05435
  Sterimol/B4: 8.68342  Sterimol/L: 16.8586 
 
 Surface and Volume Properties
  Accessible surface: 709.292  Positive charged surface: 497.288  Negative charged surface: 204.647  Volume: 401.25
  Hydrophobic surface: 580.588  Hydrophilic surface: 128.704
 
 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


MMs03041627
PUBCHEM-ZINC03686689