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CHEMBRIDGE-ZINC04679135

MMsINC code: MMs00776202

Type: Ionized
Formula: C27H37N2O2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C27H36N2O2/c30-27(28-25-10-6-1-2-7-11-25)24-16-18-29(19-17-24)20-22-12-14-26(15-13-22)31-21-23-8-4-3-5-9-23/h3-5,8-9,12-15,24-25H,1-2,6-7,10-11,16-21H2,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.4159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.605 g/mol  logS: -5.51801  SlogP: 4.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368916  Sterimol/B1: 2.72401  Sterimol/B2: 3.62853  Sterimol/B3: 3.98246
  Sterimol/B4: 9.34604  Sterimol/L: 22.8033 
 
 Surface and Volume Properties
  Accessible surface: 797.514  Positive charged surface: 574.428  Negative charged surface: 223.086  Volume: 449.125
  Hydrophobic surface: 733.496  Hydrophilic surface: 64.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00776201
CHEMBRIDGE-ZINC04679135