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COMGENEX-ZINC00748008

 MMsINC code: MMs01127327
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C25H31N3O2/c1-2-24(29)26-21-12-13-23(28-15-14-18-8-6-7-9-19(18)17-28)22(16-21)25(30)27-20-10-4-3-5-11-20/h6-9,12-13,16,20H,2-5,10-11,14-15,17H2,1H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.29255  SlogP: 4.92667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107767  Sterimol/B1: 3.33766  Sterimol/B2: 3.49309  Sterimol/B3: 4.86186
  Sterimol/B4: 10.8924  Sterimol/L: 18.0846 
 
 Surface and Volume Properties
  Accessible surface: 718.723  Positive charged surface: 512.354  Negative charged surface: 206.369  Volume: 412.375
  Hydrophobic surface: 630.593  Hydrophilic surface: 88.13
 
 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.