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ENAMINE-ZINC03448507

 MMsINC code: MMs01448905
Type: Neutral
Formula: C25H29N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H28N2O3/c28-25(21-11-13-22(14-12-21)30-19-20-8-3-1-4-9-20)26-18-23(24-10-7-17-29-24)27-15-5-2-6-16-27/h1,3-4,7-14,17,23H,2,5-6,15-16,18-19H2,(H,26,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -5.49641  SlogP: 3.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471183  Sterimol/B1: 3.56536  Sterimol/B2: 3.86104  Sterimol/B3: 5.29003
  Sterimol/B4: 5.34223  Sterimol/L: 21.5702 
 
 Surface and Volume Properties
  Accessible surface: 733.725  Positive charged surface: 479.377  Negative charged surface: 254.348  Volume: 416.5
  Hydrophobic surface: 693.563  Hydrophilic surface: 40.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01448906
ENAMINE-ZINC03448507