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PUBCHEM-ZINC05753118

 MMsINC code: MMs03371797
Type: Neutral
Formula: C23H21N5
SMILES:   n1nn(c2c1cccc2)C1C(N(N=C1c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H21N5/c1-16-12-14-18(15-13-16)22-23(28-20-11-7-6-10-19(20)24-26-28)21(25-27(22)2)17-8-4-3-5-9-17/h3-15,22-23H,1-2H3/t22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=134.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.456 g/mol  logS: -5.40822  SlogP: 4.56282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175445  Sterimol/B1: 2.53055  Sterimol/B2: 5.33863  Sterimol/B3: 6.3093
  Sterimol/B4: 7.04946  Sterimol/L: 15.4455 
 
 Surface and Volume Properties
  Accessible surface: 613.591  Positive charged surface: 381.118  Negative charged surface: 232.473  Volume: 367
  Hydrophobic surface: 574.441  Hydrophilic surface: 39.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.