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COMGENEX-ZINC06706067

 MMsINC code: MMs01189315
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H30N2O3/c1-6-26-15-22(20-9-7-8-10-23(20)26)21(14-24(27)25-16(2)3)17-11-18(28-4)13-19(12-17)29-5/h7-13,15-16,21H,6,14H2,1-5H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.38316  SlogP: 4.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254659  Sterimol/B1: 2.6773  Sterimol/B2: 2.92518  Sterimol/B3: 8.27596
  Sterimol/B4: 9.64012  Sterimol/L: 15.8117 
 
 Surface and Volume Properties
  Accessible surface: 706.495  Positive charged surface: 521.103  Negative charged surface: 182.896  Volume: 407.125
  Hydrophobic surface: 598.432  Hydrophilic surface: 108.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.