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PUBCHEM-ZINC01412830

 MMsINC code: MMs02802730
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C1N(C(CC)(C(=O)NCc2c3c(ccc2)cccc3)C)C(C1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-3-25(2,27-22(16-23(27)28)19-11-5-4-6-12-19)24(29)26-17-20-14-9-13-18-10-7-8-15-21(18)20/h4-15,22H,3,16-17H2,1-2H3,(H,26,29)/t22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.13032  SlogP: 4.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201977  Sterimol/B1: 2.34349  Sterimol/B2: 3.35422  Sterimol/B3: 6.44799
  Sterimol/B4: 6.98418  Sterimol/L: 16.2191 
 
 Surface and Volume Properties
  Accessible surface: 636.473  Positive charged surface: 340.378  Negative charged surface: 245.123  Volume: 391.125
  Hydrophobic surface: 563.627  Hydrophilic surface: 72.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.