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ENAMINE-ZINC03330041

 MMsINC code: MMs01376061
Type: Neutral
Formula: C25H24N2O
SMILES:   O=C(NCC(c1ccccc1)c1c2c([nH]c1)cccc2)c1cc(cc(c1)C)C
InChI:   InChI=1/C25H24N2O/c1-17-12-18(2)14-20(13-17)25(28)27-15-22(19-8-4-3-5-9-19)23-16-26-24-11-7-6-10-21(23)24/h3-14,16,22,26H,15H2,1-2H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.48 g/mol  logS: -6.24058  SlogP: 5.34664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139579  Sterimol/B1: 2.5446  Sterimol/B2: 5.47728  Sterimol/B3: 5.70028
  Sterimol/B4: 6.59857  Sterimol/L: 17.8145 
 
 Surface and Volume Properties
  Accessible surface: 675.563  Positive charged surface: 387.346  Negative charged surface: 283.561  Volume: 382.875
  Hydrophobic surface: 597.737  Hydrophilic surface: 77.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.