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COMGENEX-ZINC06837048

 MMsINC code: MMs01215469
Type: Neutral
Formula: C25H32N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H32N2O2/c1-6-18-9-8-12-21-23(15-26-25(18)21)22(14-24(28)27-17(4)16(2)3)19-10-7-11-20(13-19)29-5/h7-13,15-17,22,26H,6,14H2,1-5H3,(H,27,28)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.19079  SlogP: 5.42157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114608  Sterimol/B1: 2.96179  Sterimol/B2: 3.54262  Sterimol/B3: 6.13705
  Sterimol/B4: 10.6692  Sterimol/L: 17.355 
 
 Surface and Volume Properties
  Accessible surface: 719.106  Positive charged surface: 486.551  Negative charged surface: 227.896  Volume: 415.125
  Hydrophobic surface: 572.224  Hydrophilic surface: 146.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.