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ASINEX-ZINC00832351

 MMsINC code: MMs00185807
Type: Neutral
Formula: C23H33N3O3
SMILES:   O(C(=O)C=1C(NC(=O)NC=1C)c1ccc(N(CC)CC)cc1)C1CCC(CC1)C
InChI:   InChI=1/C23H33N3O3/c1-5-26(6-2)18-11-9-17(10-12-18)21-20(16(4)24-23(28)25-21)22(27)29-19-13-7-15(3)8-14-19/h9-12,15,19,21H,5-8,13-14H2,1-4H3,(H2,24,25,28)/t15-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -5.08575  SlogP: 4.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967032  Sterimol/B1: 3.68688  Sterimol/B2: 3.99247  Sterimol/B3: 4.60384
  Sterimol/B4: 9.27318  Sterimol/L: 16.3453 
 
 Surface and Volume Properties
  Accessible surface: 659.121  Positive charged surface: 467.778  Negative charged surface: 191.343  Volume: 406
  Hydrophobic surface: 474.06  Hydrophilic surface: 185.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.