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PUBCHEM-ZINC06267601

 MMsINC code: MMs03648645
Type: Neutral
Formula: C24H25N3O
SMILES:   O(c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O/c1-17-10-12-23(26-16-17)24-20(9-5-6-14-25)21-15-19(11-13-22(21)27-24)28-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,27H,5-6,9,14,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -4.85373  SlogP: 5.61199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461924  Sterimol/B1: 3.45097  Sterimol/B2: 3.78954  Sterimol/B3: 5.79165
  Sterimol/B4: 7.71463  Sterimol/L: 18.4402 
 
 Surface and Volume Properties
  Accessible surface: 677.804  Positive charged surface: 445.013  Negative charged surface: 228.409  Volume: 382.625
  Hydrophobic surface: 581.579  Hydrophilic surface: 96.225
 
 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: 1
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Ions/Tautomers related molecules


MMs03648646
PUBCHEM-ZINC06267601