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CHEMBRIDGE-ZINC00795697

 MMsINC code: MMs00644582
Type: Neutral
Formula: C23H22N4O
SMILES:   O1CCCC1Cn1c2ncnc(N)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H22N4O/c24-22-20-19(16-8-3-1-4-9-16)21(17-10-5-2-6-11-17)27(23(20)26-15-25-22)14-18-12-7-13-28-18/h1-6,8-11,15,18H,7,12-14H2,(H2,24,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -7.25743  SlogP: 4.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134904  Sterimol/B1: 3.36411  Sterimol/B2: 4.41195  Sterimol/B3: 6.6932
  Sterimol/B4: 6.76114  Sterimol/L: 15.4896 
 
 Surface and Volume Properties
  Accessible surface: 617.823  Positive charged surface: 441.311  Negative charged surface: 171.629  Volume: 365.625
  Hydrophobic surface: 510.328  Hydrophilic surface: 107.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.