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PUBCHEM-ZINC06257697

 MMsINC code: MMs03643337
Type: Neutral
Formula: C19H21N3O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3cccnc3)c2CCCCN)cc1
InChI:   InChI=1/C19H21N3O2/c20-8-2-1-5-15-16-10-13(11-18(23)24)6-7-17(16)22-19(15)14-4-3-9-21-12-14/h3-4,6-7,9-10,12,22H,1-2,5,8,11,20H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -2.97262  SlogP: 3.13834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851211  Sterimol/B1: 2.53125  Sterimol/B2: 2.97153  Sterimol/B3: 4.4981
  Sterimol/B4: 8.93103  Sterimol/L: 15.4107 
 
 Surface and Volume Properties
  Accessible surface: 599.134  Positive charged surface: 426.577  Negative charged surface: 167.887  Volume: 321.875
  Hydrophobic surface: 397.345  Hydrophilic surface: 201.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.