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ASINEX-ZINC01350477

 MMsINC code: MMs00242754
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ccc(NC(=O)N2CCCC2c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C19H20N4O2/c1-25-14-10-8-13(9-11-14)20-19(24)23-12-4-7-17(23)18-21-15-5-2-3-6-16(15)22-18/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,20,24)(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.94438  SlogP: 4.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710311  Sterimol/B1: 3.1509  Sterimol/B2: 4.33638  Sterimol/B3: 4.96117
  Sterimol/B4: 7.56065  Sterimol/L: 16.5323 
 
 Surface and Volume Properties
  Accessible surface: 600.599  Positive charged surface: 406.635  Negative charged surface: 193.964  Volume: 322.125
  Hydrophobic surface: 537.254  Hydrophilic surface: 63.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.