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IFLAB-ZINC02458220

 MMsINC code: MMs01991140
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(c1ccc(cc1)C([NH+]1CCN(CC1)c1ccc(cc1C)C=O)C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20-18-22(19-29)8-13-26(20)28-16-14-27(15-17-28)21(2)23-9-11-25(12-10-23)30-24-6-4-3-5-7-24/h3-13,18-19,21H,14-17H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -5.37903  SlogP: 4.16142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05214  Sterimol/B1: 2.31238  Sterimol/B2: 3.21581  Sterimol/B3: 5.58377
  Sterimol/B4: 7.11649  Sterimol/L: 22.0604 
 
 Surface and Volume Properties
  Accessible surface: 712.95  Positive charged surface: 470.911  Negative charged surface: 242.039  Volume: 420.75
  Hydrophobic surface: 610.544  Hydrophilic surface: 102.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01991139
IFLAB-ZINC02458220