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PUBCHEM-ZINC05735701

 MMsINC code: MMs03365620
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O(C(C(=O)NCCCC[NH+]1C(CCCC1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H34N2O2/c1-20-12-11-13-21(2)27(20)19-10-9-18-26-25(28)24(22-14-5-3-6-15-22)29-23-16-7-4-8-17-23/h3-8,14-17,20-21,24H,9-13,18-19H2,1-2H3,(H,26,28)/p+1/t20-,21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -5.06134  SlogP: 3.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756671  Sterimol/B1: 2.38505  Sterimol/B2: 4.94526  Sterimol/B3: 6.27398
  Sterimol/B4: 6.58997  Sterimol/L: 20.9741 
 
 Surface and Volume Properties
  Accessible surface: 753.6  Positive charged surface: 519.932  Negative charged surface: 233.669  Volume: 431.625
  Hydrophobic surface: 670.243  Hydrophilic surface: 83.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03365619
PUBCHEM-ZINC05735701