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IBS-ZINC02249394

 MMsINC code: MMs01814955
Type: Neutral
Formula: C24H22N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(n1)C=NC1=C2C2(CCCCC2)Cc2c1cccc2
InChI:   InChI=1/C24H22N4O/c29-18-10-8-16(9-11-18)22-26-23-20-21(25-15-28(23)27-22)19-7-3-2-6-17(19)14-24(20)12-4-1-5-13-24/h2-3,6-11,15,29H,1,4-5,12-14H2

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Potential Energy
Epot(MMFF94)=116.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -7.73584  SlogP: 4.91557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439052  Sterimol/B1: 3.19879  Sterimol/B2: 4.04086  Sterimol/B3: 4.97396
  Sterimol/B4: 6.94296  Sterimol/L: 18.2194 
 
 Surface and Volume Properties
  Accessible surface: 620.868  Positive charged surface: 408.103  Negative charged surface: 212.765  Volume: 368.75
  Hydrophobic surface: 506.889  Hydrophilic surface: 113.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.