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PUBCHEM-ZINC02105124

 MMsINC code: MMs02872838
Type: Neutral
Formula: C29H30N2O
SMILES:   O=C(NC(CC)c1ccc(cc1)C(C)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C29H30N2O/c1-5-26(22-15-13-21(14-16-22)19(2)3)31-29(32)25-18-28(23-10-8-9-20(4)17-23)30-27-12-7-6-11-24(25)27/h6-19,26H,5H2,1-4H3,(H,31,32)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.572 g/mol  logS: -8.78989  SlogP: 7.31022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527413  Sterimol/B1: 2.45051  Sterimol/B2: 2.75679  Sterimol/B3: 5.47322
  Sterimol/B4: 11.2853  Sterimol/L: 17.0214 
 
 Surface and Volume Properties
  Accessible surface: 746.348  Positive charged surface: 448.222  Negative charged surface: 288.103  Volume: 440.75
  Hydrophobic surface: 653.987  Hydrophilic surface: 92.361
 
 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.