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COMGENEX-ZINC06838955

 MMsINC code: MMs01216838
Type: Neutral
Formula: C24H30N2O5
SMILES:   O1CCCC1CN(C(=O)c1ccccc1C)CC(=O)c1c(C)c(n(C)c1C)C(OC)=O
InChI:   InChI=1/C24H30N2O5/c1-15-9-6-7-11-19(15)23(28)26(13-18-10-8-12-31-18)14-20(27)21-16(2)22(24(29)30-5)25(4)17(21)3/h6-7,9,11,18H,8,10,12-14H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.03895  SlogP: 3.60026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848027  Sterimol/B1: 2.10407  Sterimol/B2: 2.49967  Sterimol/B3: 6.71155
  Sterimol/B4: 8.569  Sterimol/L: 18.5841 
 
 Surface and Volume Properties
  Accessible surface: 714.622  Positive charged surface: 514.498  Negative charged surface: 200.125  Volume: 423
  Hydrophobic surface: 631.397  Hydrophilic surface: 83.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.