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CHEMDIV-ZINC06915974

 MMsINC code: MMs01061281
Type: Neutral
Formula: C24H21N3O3
SMILES:   o1c(nnc1-c1ccccc1)-c1ccccc1OCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-17(18-10-4-2-5-11-18)25-22(28)16-29-21-15-9-8-14-20(21)24-27-26-23(30-24)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -8.35563  SlogP: 4.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245456  Sterimol/B1: 2.07965  Sterimol/B2: 4.34241  Sterimol/B3: 5.34031
  Sterimol/B4: 8.93873  Sterimol/L: 20.9509 
 
 Surface and Volume Properties
  Accessible surface: 709.728  Positive charged surface: 403.522  Negative charged surface: 306.206  Volume: 389.75
  Hydrophobic surface: 599.508  Hydrophilic surface: 110.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.