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ASINEX-ZINC00803262

 MMsINC code: MMs00171307
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccccc1C(=O)NC(CC)C
InChI:   InChI=1/C24H23N3O3/c1-3-15(2)25-23(29)17-10-4-5-12-19(17)26-21(28)14-27-20-13-7-9-16-8-6-11-18(22(16)20)24(27)30/h4-13,15H,3,14H2,1-2H3,(H,25,29)(H,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -6.48001  SlogP: 3.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613236  Sterimol/B1: 2.98304  Sterimol/B2: 4.77416  Sterimol/B3: 4.89268
  Sterimol/B4: 6.44687  Sterimol/L: 19.5632 
 
 Surface and Volume Properties
  Accessible surface: 684.45  Positive charged surface: 405.845  Negative charged surface: 268.999  Volume: 390.25
  Hydrophobic surface: 549.107  Hydrophilic surface: 135.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.