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COMGENEX-ZINC00739166

 MMsINC code: MMs01126193
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(N(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1cc(ccc1)C)CC)C1CCCCC1
InChI:   InChI=1/C25H36N4O2/c1-6-28(24(31)19-12-8-7-9-13-19)17-23(30)26-22-16-21(25(3,4)5)27-29(22)20-14-10-11-18(2)15-20/h10-11,14-16,19H,6-9,12-13,17H2,1-5H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -5.69307  SlogP: 4.84552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253551  Sterimol/B1: 2.55957  Sterimol/B2: 5.45926  Sterimol/B3: 7.80207
  Sterimol/B4: 9.71599  Sterimol/L: 15.8996 
 
 Surface and Volume Properties
  Accessible surface: 750.283  Positive charged surface: 512.154  Negative charged surface: 238.129  Volume: 440.75
  Hydrophobic surface: 632.495  Hydrophilic surface: 117.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.