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CHEMBRIDGE-ZINC00455473

 MMsINC code: MMs00620600
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(CC)c1ccccc1CN1CCC(CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C20H30N2O2/c1-2-24-19-10-6-3-7-17(19)15-22-13-11-16(12-14-22)20(23)21-18-8-4-5-9-18/h3,6-7,10,16,18H,2,4-5,8-9,11-15H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -3.07127  SlogP: 3.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100378  Sterimol/B1: 2.47784  Sterimol/B2: 2.57064  Sterimol/B3: 5.85936
  Sterimol/B4: 8.25891  Sterimol/L: 16.3531 
 
 Surface and Volume Properties
  Accessible surface: 623.213  Positive charged surface: 462.637  Negative charged surface: 160.576  Volume: 349
  Hydrophobic surface: 561.877  Hydrophilic surface: 61.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00620601
CHEMBRIDGE-ZINC00455473