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NCID-ZINC04995099

 MMsINC code: MMs02425943
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=CNC1CCCCC1c1ccc(cc1)C1CCCCC1NC=O
InChI:   InChI=1/C20H28N2O2/c23-13-21-19-7-3-1-5-17(19)15-9-11-16(12-10-15)18-6-2-4-8-20(18)22-14-24/h9-14,17-20H,1-8H2,(H,21,23)(H,22,24)/t17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.8805  SlogP: 3.231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821064  Sterimol/B1: 2.79546  Sterimol/B2: 3.77048  Sterimol/B3: 4.80389
  Sterimol/B4: 5.79488  Sterimol/L: 16.3403 
 
 Surface and Volume Properties
  Accessible surface: 583.748  Positive charged surface: 433.148  Negative charged surface: 150.6  Volume: 336.75
  Hydrophobic surface: 460.793  Hydrophilic surface: 122.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.