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PUBCHEM-ZINC06247205

 MMsINC code: MMs03636868
Type: Neutral
Formula: C25H26N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1ccc(cc1)-c1ccccc1)c1ncc(cc1)CC
InChI:   InChI=1/C25H26N2O2/c1-2-18-10-15-22(26-17-18)24(27-16-6-9-23(27)25(28)29)21-13-11-20(12-14-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,23-24H,2,6,9,16H2,1H3,(H,28,29)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.5693  SlogP: 5.04487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103234  Sterimol/B1: 2.8215  Sterimol/B2: 3.90675  Sterimol/B3: 4.12548
  Sterimol/B4: 9.61367  Sterimol/L: 17.7649 
 
 Surface and Volume Properties
  Accessible surface: 668.497  Positive charged surface: 433.696  Negative charged surface: 225.381  Volume: 391.75
  Hydrophobic surface: 579.607  Hydrophilic surface: 88.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03636869
PUBCHEM-ZINC06247205