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AURORAFEINCHEMIE-ZINC05244999

 MMsINC code: MMs00473100
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C(N1CCCC1C(=O)NC1CCCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H29N3O2/c25-20(23-17-9-2-1-3-10-17)19-11-6-12-24(19)21(26)18-13-15-7-4-5-8-16(15)14-22-18/h4-5,7-8,17-19,22H,1-3,6,9-14H2,(H,23,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -3.57192  SlogP: 2.40717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954212  Sterimol/B1: 2.09963  Sterimol/B2: 2.52181  Sterimol/B3: 5.70478
  Sterimol/B4: 8.04939  Sterimol/L: 17.8288 
 
 Surface and Volume Properties
  Accessible surface: 638.021  Positive charged surface: 466.642  Negative charged surface: 171.378  Volume: 360.375
  Hydrophobic surface: 560.042  Hydrophilic surface: 77.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.