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IBS-ZINC02407064

 MMsINC code: MMs01853939
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCc2c(C1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O/c1-16-6-8-18(9-7-16)20-12-22-21(23(28)13-20)14-25-24(26-22)27-11-10-17-4-2-3-5-19(17)15-27/h2-9,14,20H,10-13,15H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=105.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -5.47013  SlogP: 4.52676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397841  Sterimol/B1: 3.22624  Sterimol/B2: 3.32084  Sterimol/B3: 4.34442
  Sterimol/B4: 8.05827  Sterimol/L: 19.3709 
 
 Surface and Volume Properties
  Accessible surface: 653.697  Positive charged surface: 429.555  Negative charged surface: 224.141  Volume: 365.25
  Hydrophobic surface: 584.089  Hydrophilic surface: 69.608
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.