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ENAMINE-ZINC06651829

 MMsINC code: MMs01692459
Type: Neutral
Formula: C19H22N4O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)c1cc2nc[nH]c2cc1
InChI:   InChI=1/C19H22N4O2/c24-19(14-6-7-15-16(11-14)22-13-21-15)20-12-17(18-5-4-10-25-18)23-8-2-1-3-9-23/h4-7,10-11,13,17H,1-3,8-9,12H2,(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)=63.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -4.12222  SlogP: 3.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083958  Sterimol/B1: 2.097  Sterimol/B2: 3.25002  Sterimol/B3: 4.45619
  Sterimol/B4: 8.04827  Sterimol/L: 17.4632 
 
 Surface and Volume Properties
  Accessible surface: 594.251  Positive charged surface: 401.061  Negative charged surface: 193.19  Volume: 329.25
  Hydrophobic surface: 501.838  Hydrophilic surface: 92.413
 
 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


MMs01692460
ENAMINE-ZINC06651829