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ASINEX-ZINC00880336

 MMsINC code: MMs00205622
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H25N3O3/c1-16-9-10-21-17(12-16)13-18(22(27)25-21)14-26(15-20-8-5-11-29-20)23(28)24-19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.12538  SlogP: 4.04362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811867  Sterimol/B1: 3.75515  Sterimol/B2: 4.07063  Sterimol/B3: 6.12164
  Sterimol/B4: 7.17428  Sterimol/L: 16.7067 
 
 Surface and Volume Properties
  Accessible surface: 680.944  Positive charged surface: 452.767  Negative charged surface: 228.177  Volume: 381.875
  Hydrophobic surface: 599.062  Hydrophilic surface: 81.882
 
 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.