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PUBCHEM-ZINC06257903

 MMsINC code: MMs03643581
Type: Neutral
Formula: C24H25N3O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3cccnc3)c2CCCCN)cc1
InChI:   InChI=1/C24H25N3O/c25-13-5-4-10-21-22-15-20(28-17-18-7-2-1-3-8-18)11-12-23(22)27-24(21)19-9-6-14-26-16-19/h1-3,6-9,11-12,14-16,27H,4-5,10,13,17,25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -4.76003  SlogP: 5.35667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523424  Sterimol/B1: 3.45906  Sterimol/B2: 3.83146  Sterimol/B3: 5.84689
  Sterimol/B4: 6.84194  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 699.115  Positive charged surface: 465.783  Negative charged surface: 229.053  Volume: 381.875
  Hydrophobic surface: 583.264  Hydrophilic surface: 115.851
 
 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


MMs03643582
PUBCHEM-ZINC06257903