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CHEMDIV-ZINC00755298

 MMsINC code: MMs00858568
Type: Neutral
Formula: C24H23N5
SMILES:   n1cnc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1N1CCCCC1
InChI:   InChI=1/C24H23N5/c1-4-10-19(11-5-1)21-16-22(20-12-6-2-7-13-20)29(27-21)24-17-23(25-18-26-24)28-14-8-3-9-15-28/h1-2,4-7,10-13,16-18H,3,8-9,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -6.53609  SlogP: 4.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228764  Sterimol/B1: 2.57459  Sterimol/B2: 3.08873  Sterimol/B3: 3.13282
  Sterimol/B4: 12.4475  Sterimol/L: 16.8956 
 
 Surface and Volume Properties
  Accessible surface: 670.446  Positive charged surface: 430.829  Negative charged surface: 239.617  Volume: 382.125
  Hydrophobic surface: 592.78  Hydrophilic surface: 77.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.