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ASINEX-ZINC01379367

 MMsINC code: MMs00252013
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C(NC1CCCCC1)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H27N3O2/c23-18(21-16-10-5-2-6-11-16)17-12-7-13-22(17)19(24)20-14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,20,24)(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.46233  SlogP: 3.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504212  Sterimol/B1: 3.19217  Sterimol/B2: 3.57316  Sterimol/B3: 4.10338
  Sterimol/B4: 7.32823  Sterimol/L: 18.4877 
 
 Surface and Volume Properties
  Accessible surface: 630.092  Positive charged surface: 451.426  Negative charged surface: 178.666  Volume: 336.75
  Hydrophobic surface: 565.947  Hydrophilic surface: 64.145
 
 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.