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COMGENEX-ZINC06837841

 MMsINC code: MMs01216025
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCC(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H30N2O2/c1-5-17-8-7-11-20-22(15-26-24(17)20)21(13-23(27)25-14-16(2)3)18-9-6-10-19(12-18)28-4/h6-12,15-16,21,26H,5,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.86358  SlogP: 5.03307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105786  Sterimol/B1: 3.51722  Sterimol/B2: 4.79195  Sterimol/B3: 5.91866
  Sterimol/B4: 8.70024  Sterimol/L: 18.5215 
 
 Surface and Volume Properties
  Accessible surface: 699.308  Positive charged surface: 485.801  Negative charged surface: 209.481  Volume: 395.125
  Hydrophobic surface: 565.294  Hydrophilic surface: 134.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.