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CHEMDIV-ZINC06797230

 MMsINC code: MMs01025720
Type: Neutral
Formula: C19H22N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H22N4O2/c1-13-6-2-3-7-14(13)21-17(24)12-23-18-15(8-4-10-20-18)22-11-5-9-16(22)19(23)25/h4-5,8-11,13-14H,2-3,6-7,12H2,1H3,(H,21,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -2.81599  SlogP: 2.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540584  Sterimol/B1: 3.31009  Sterimol/B2: 3.3388  Sterimol/B3: 3.67033
  Sterimol/B4: 7.61828  Sterimol/L: 15.2607 
 
 Surface and Volume Properties
  Accessible surface: 580.534  Positive charged surface: 377.858  Negative charged surface: 202.676  Volume: 326.25
  Hydrophobic surface: 465.854  Hydrophilic surface: 114.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.