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COMGENEX-ZINC00746308

 MMsINC code: MMs01127059
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-18(2)17-25-24(29)21-16-20(11-12-22(21)27-14-6-7-15-27)26-23(28)13-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,16,18H,6-7,10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.65493  SlogP: 4.24387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449597  Sterimol/B1: 2.27303  Sterimol/B2: 3.05684  Sterimol/B3: 4.76315
  Sterimol/B4: 11.3319  Sterimol/L: 18.6981 
 
 Surface and Volume Properties
  Accessible surface: 742.228  Positive charged surface: 519.915  Negative charged surface: 222.313  Volume: 408.5
  Hydrophobic surface: 616.642  Hydrophilic surface: 125.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.