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CHEMSTAR-ZINC03145159

 MMsINC code: MMs01084042
Type: Neutral
Formula: C20H18N4
SMILES:   n1nn(c2c1cc(cc2)C)CNc1ccccc1-c1ccccc1
InChI:   InChI=1/C20H18N4/c1-15-11-12-20-19(13-15)22-23-24(20)14-21-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-13,21H,14H2,1H3

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Potential Energy
Epot(MMFF94)=100.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.24727  SlogP: 4.74272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977654  Sterimol/B1: 2.84089  Sterimol/B2: 5.56731  Sterimol/B3: 5.84328
  Sterimol/B4: 6.04103  Sterimol/L: 15.4581 
 
 Surface and Volume Properties
  Accessible surface: 577.21  Positive charged surface: 305.471  Negative charged surface: 267.418  Volume: 317.875
  Hydrophobic surface: 504.83  Hydrophilic surface: 72.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.