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COMGENEX-ZINC06724601

 MMsINC code: MMs01195215
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H28N2O3/c1-4-26-14-20(18-7-5-6-8-21(18)26)19(12-24(27)25-13-16(2)3)17-9-10-22-23(11-17)29-15-28-22/h5-11,14,16,19H,4,12-13,15H2,1-3H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.31383  SlogP: 4.9505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227275  Sterimol/B1: 2.35242  Sterimol/B2: 3.10071  Sterimol/B3: 8.20908
  Sterimol/B4: 9.27586  Sterimol/L: 17.5256 
 
 Surface and Volume Properties
  Accessible surface: 704.205  Positive charged surface: 485.078  Negative charged surface: 216.405  Volume: 394.875
  Hydrophobic surface: 557.83  Hydrophilic surface: 146.375
 
 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.