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IBS-ZINC02407063

 MMsINC code: MMs01853938
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-/m0/s1

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Potential Energy
Epot(MMFF94)=106.045 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: 0.0389904  Sterimol/B1: 3.19848  Sterimol/B2: 3.47028  Sterimol/B3: 3.54793
  Sterimol/B4: 8.23593  Sterimol/L: 19.5689 
 
 Surface and Volume Properties
  Accessible surface: 651.576  Positive charged surface: 428.712  Negative charged surface: 222.864  Volume: 368.25
  Hydrophobic surface: 584.273  Hydrophilic surface: 67.303
 
 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.