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ASINEX-ZINC00412893

 MMsINC code: MMs00129829
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(NC1CCCCC1)C1CCCN(C1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H29N3O2/c24-19(22-18-11-5-2-6-12-18)17-10-7-13-23(15-17)20(25)21-14-16-8-3-1-4-9-16/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,21,25)(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.21881  SlogP: 3.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511047  Sterimol/B1: 3.40622  Sterimol/B2: 3.5786  Sterimol/B3: 3.92266
  Sterimol/B4: 5.62873  Sterimol/L: 20.3113 
 
 Surface and Volume Properties
  Accessible surface: 652.92  Positive charged surface: 469.553  Negative charged surface: 183.367  Volume: 352.5
  Hydrophobic surface: 575.14  Hydrophilic surface: 77.78
 
 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.