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PUBCHEM-ZINC06267598

 MMsINC code: MMs03648643
Type: Neutral
Formula: C25H27N3O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCCN)cc1
InChI:   InChI=1/C25H27N3O/c1-18-10-12-24(27-16-18)25-21(9-5-6-14-26)22-15-20(11-13-23(22)28-25)29-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,15-16,28H,5-6,9,14,17,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.8893  SlogP: 5.66509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341006  Sterimol/B1: 3.6027  Sterimol/B2: 3.72413  Sterimol/B3: 4.07615
  Sterimol/B4: 8.82055  Sterimol/L: 20.5665 
 
 Surface and Volume Properties
  Accessible surface: 723.742  Positive charged surface: 478.807  Negative charged surface: 239.527  Volume: 400
  Hydrophobic surface: 620.091  Hydrophilic surface: 103.651
 
 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


MMs03648644
PUBCHEM-ZINC06267598