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PUBCHEM-ZINC00546134

 MMsINC code: MMs02701556
Type: Neutral
Formula: C20H18N4O
SMILES:   O(C)c1cc2c3ncnc(NC4CC4c4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C20H18N4O/c1-25-13-7-8-16-15(9-13)18-19(23-16)20(22-11-21-18)24-17-10-14(17)12-5-3-2-4-6-12/h2-9,11,14,17,23H,10H2,1H3,(H,21,22,24)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.60576  SlogP: 4.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052055  Sterimol/B1: 3.73713  Sterimol/B2: 3.79529  Sterimol/B3: 4.71715
  Sterimol/B4: 7.31462  Sterimol/L: 16.4338 
 
 Surface and Volume Properties
  Accessible surface: 593.214  Positive charged surface: 391  Negative charged surface: 195.555  Volume: 322
  Hydrophobic surface: 478.393  Hydrophilic surface: 114.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.