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ASINEX-ZINC04491956

 MMsINC code: MMs00342978
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.1603  SlogP: 4.40829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510864  Sterimol/B1: 3.63128  Sterimol/B2: 3.78309  Sterimol/B3: 3.95008
  Sterimol/B4: 6.91593  Sterimol/L: 18.4278 
 
 Surface and Volume Properties
  Accessible surface: 665.962  Positive charged surface: 434.015  Negative charged surface: 228.737  Volume: 391.125
  Hydrophobic surface: 518.198  Hydrophilic surface: 147.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.