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CHEMDIV-ZINC06792992

 MMsINC code: MMs01024310
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1Cc2c(onc2C(=O)N2CCN(CC2)c2cccc(C)c2C)-c2cc(ccc12)C
InChI:   InChI=1/C24H25N3O3/c1-15-7-8-21-18(13-15)23-19(14-29-21)22(25-30-23)24(28)27-11-9-26(10-12-27)20-6-4-5-16(2)17(20)3/h4-8,13H,9-12,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=197.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.77115  SlogP: 4.38806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519944  Sterimol/B1: 2.11337  Sterimol/B2: 3.56032  Sterimol/B3: 5.22501
  Sterimol/B4: 7.0379  Sterimol/L: 20.6826 
 
 Surface and Volume Properties
  Accessible surface: 676.378  Positive charged surface: 451.055  Negative charged surface: 225.323  Volume: 390.375
  Hydrophobic surface: 596.342  Hydrophilic surface: 80.036
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.