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IFLAB-ZINC02458220

 MMsINC code: MMs01991139
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(c1ccc(cc1)C(N1CCN(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/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.40342  SlogP: 5.57852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755784  Sterimol/B1: 2.08238  Sterimol/B2: 4.13149  Sterimol/B3: 6.32852
  Sterimol/B4: 6.86011  Sterimol/L: 20.7199 
 
 Surface and Volume Properties
  Accessible surface: 693.222  Positive charged surface: 460.055  Negative charged surface: 233.167  Volume: 410.25
  Hydrophobic surface: 602.24  Hydrophilic surface: 90.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01991140
IFLAB-ZINC02458220