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PUBCHEM-ZINC03689736

 MMsINC code: MMs03043245
Type: Neutral
Formula: C27H25N3O
SMILES:   O(c1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C27H25N3O/c28-16-5-4-12-22-24-18-21(31-20-10-2-1-3-11-20)14-15-25(24)30-27(22)23-13-6-8-19-9-7-17-29-26(19)23/h1-3,6-11,13-15,17-18,30H,4-5,12,16,28H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -6.57114  SlogP: 6.45677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177404  Sterimol/B1: 3.41095  Sterimol/B2: 4.16925  Sterimol/B3: 6.55284
  Sterimol/B4: 8.04616  Sterimol/L: 17.5163 
 
 Surface and Volume Properties
  Accessible surface: 731.456  Positive charged surface: 471.988  Negative charged surface: 251.833  Volume: 412.25
  Hydrophobic surface: 636.011  Hydrophilic surface: 95.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03043246
PUBCHEM-ZINC03689736