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PUBCHEM-ZINC05817938

 MMsINC code: MMs03397164
Type: Neutral
Formula: C19H18N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H18N4O/c1-24-11-6-7-14-13(10-11)12-8-9-20-18(17(12)21-14)19-22-15-4-2-3-5-16(15)23-19/h2-7,10,18,20-21H,8-9H2,1H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -3.82187  SlogP: 3.38337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510355  Sterimol/B1: 2.6269  Sterimol/B2: 3.36469  Sterimol/B3: 4.12419
  Sterimol/B4: 7.78127  Sterimol/L: 17.1954 
 
 Surface and Volume Properties
  Accessible surface: 570.28  Positive charged surface: 393.078  Negative charged surface: 170.973  Volume: 304.875
  Hydrophobic surface: 493.474  Hydrophilic surface: 76.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03397165
PUBCHEM-ZINC05817938