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COMGENEX-ZINC06712672

 MMsINC code: MMs01192018
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)N1CCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28N2O3/c1-25-16-20(18-8-4-5-9-21(18)25)19(15-24(27)26-12-6-7-13-26)17-10-11-22(28-2)23(14-17)29-3/h4-5,8-11,14,16,19H,6-7,12-13,15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -3.84792  SlogP: 4.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310644  Sterimol/B1: 2.14896  Sterimol/B2: 4.20097  Sterimol/B3: 8.51335
  Sterimol/B4: 9.2654  Sterimol/L: 16.0067 
 
 Surface and Volume Properties
  Accessible surface: 701.38  Positive charged surface: 546.493  Negative charged surface: 152.342  Volume: 397.375
  Hydrophobic surface: 662.674  Hydrophilic surface: 38.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.