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COMGENEX-ZINC04456994

 MMsINC code: MMs01140004
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N4O2/c1-18-5-4-6-22(15-18)29-24(25(30)26-9-10-28-11-13-31-14-12-28)17-23(27-29)21-8-7-19(2)20(3)16-21/h4-8,15-17H,9-14H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.84415  SlogP: 3.52656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340327  Sterimol/B1: 2.37161  Sterimol/B2: 2.45672  Sterimol/B3: 4.75444
  Sterimol/B4: 12.7028  Sterimol/L: 19.29 
 
 Surface and Volume Properties
  Accessible surface: 764.314  Positive charged surface: 525.896  Negative charged surface: 238.417  Volume: 426.25
  Hydrophobic surface: 700.168  Hydrophilic surface: 64.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01140005
COMGENEX-ZINC04456994