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PUBCHEM-ZINC02107684

 MMsINC code: MMs02872947
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(NC(C)c1ccc(cc1)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C27H26N2O/c1-4-20-12-14-21(15-13-20)19(3)28-27(30)24-17-26(22-9-7-8-18(2)16-22)29-25-11-6-5-10-23(24)25/h5-17,19H,4H2,1-3H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -8.0729  SlogP: 6.35909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643315  Sterimol/B1: 2.22476  Sterimol/B2: 4.29279  Sterimol/B3: 6.26242
  Sterimol/B4: 9.78217  Sterimol/L: 17.1234 
 
 Surface and Volume Properties
  Accessible surface: 718.629  Positive charged surface: 413.699  Negative charged surface: 294.95  Volume: 409.375
  Hydrophobic surface: 630.469  Hydrophilic surface: 88.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.