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IBS-ZINC02380399

 MMsINC code: MMs01847913
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCCCC1CC)-c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O2/c1-3-18-11-6-7-14-26(18)23(27)20-13-5-4-12-19(20)22-24-21(25-28-22)17-10-8-9-16(2)15-17/h4-5,8-10,12-13,15,18H,3,6-7,11,14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=124.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -7.83476  SlogP: 5.11672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918146  Sterimol/B1: 2.032  Sterimol/B2: 2.16727  Sterimol/B3: 6.21694
  Sterimol/B4: 10.7754  Sterimol/L: 15.8507 
 
 Surface and Volume Properties
  Accessible surface: 647.213  Positive charged surface: 422.821  Negative charged surface: 224.392  Volume: 373.75
  Hydrophobic surface: 570.014  Hydrophilic surface: 77.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.