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PUBCHEM-ZINC06257695

 MMsINC code: MMs03643335
Type: Neutral
Formula: C18H19N3O2
SMILES:   OC(=O)c1cc2c([nH]c(-c3cccnc3)c2CCCCN)cc1
InChI:   InChI=1/C18H19N3O2/c19-8-2-1-5-14-15-10-12(18(22)23)6-7-16(15)21-17(14)13-4-3-9-20-11-13/h3-4,6-7,9-11,21H,1-2,5,8,19H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -2.91115  SlogP: 3.20947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847192  Sterimol/B1: 2.4081  Sterimol/B2: 2.73205  Sterimol/B3: 4.58678
  Sterimol/B4: 9.0104  Sterimol/L: 14.6436 
 
 Surface and Volume Properties
  Accessible surface: 568.609  Positive charged surface: 393.318  Negative charged surface: 170.621  Volume: 302.125
  Hydrophobic surface: 364.697  Hydrophilic surface: 203.912
 
 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.