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CHEMDIV-ZINC06792965

 MMsINC code: MMs01024304
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1Cc2c(onc2C(=O)N2CC(N(CC2)c2cc(ccc2)C)C)-c2cc(ccc12)C
InChI:   InChI=1/C24H25N3O3/c1-15-5-4-6-18(11-15)27-10-9-26(13-17(27)3)24(28)22-20-14-29-21-8-7-16(2)12-19(21)23(20)30-25-22/h4-8,11-12,17H,9-10,13-14H2,1-3H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=202.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.93789  SlogP: 4.46814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450691  Sterimol/B1: 3.12759  Sterimol/B2: 3.71125  Sterimol/B3: 5.45266
  Sterimol/B4: 6.2158  Sterimol/L: 20.4445 
 
 Surface and Volume Properties
  Accessible surface: 683.487  Positive charged surface: 453.51  Negative charged surface: 229.977  Volume: 387.125
  Hydrophobic surface: 591.561  Hydrophilic surface: 91.926
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.