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CHEMDIV-ZINC01775403

 MMsINC code: MMs00868090
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C22H26N4O/c1-17-7-9-18(10-8-17)21-24-20-6-3-2-5-19(20)22(25-21)23-11-4-12-26-13-15-27-16-14-26/h2-3,5-10H,4,11-16H2,1H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=82.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.79286  SlogP: 3.73942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208957  Sterimol/B1: 2.24497  Sterimol/B2: 3.13238  Sterimol/B3: 3.13374
  Sterimol/B4: 12.0776  Sterimol/L: 17.6277 
 
 Surface and Volume Properties
  Accessible surface: 680.261  Positive charged surface: 475.536  Negative charged surface: 194.104  Volume: 369.375
  Hydrophobic surface: 622.178  Hydrophilic surface: 58.083
 
 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: 1
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Ions/Tautomers related molecules


MMs00868091
CHEMDIV-ZINC01775403