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COMGENEX-ZINC04588538

 MMsINC code: MMs01149749
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCN1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N4O2/c1-19-8-6-10-21(16-19)29-24(25(30)26-12-15-28-13-4-3-5-14-28)18-23(27-29)20-9-7-11-22(17-20)31-2/h6-11,16-18H,3-5,12-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.40936  SlogP: 4.07202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325276  Sterimol/B1: 2.41142  Sterimol/B2: 2.43747  Sterimol/B3: 4.79022
  Sterimol/B4: 12.3113  Sterimol/L: 21.3261 
 
 Surface and Volume Properties
  Accessible surface: 768.648  Positive charged surface: 543.002  Negative charged surface: 225.646  Volume: 423.25
  Hydrophobic surface: 707.968  Hydrophilic surface: 60.68
 
 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


MMs01149750
COMGENEX-ZINC04588538