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COMGENEX-ZINC06801050

 MMsINC code: MMs01210371
Type: Neutral
Formula: C24H35N5O2
SMILES:   O(Cc1nc(nc(N2CCN(CC2)C(=O)NC(C)(C)C)c1Cc1cc(ccc1)C)C)C
InChI:   InChI=1/C24H35N5O2/c1-17-8-7-9-19(14-17)15-20-21(16-31-6)25-18(2)26-22(20)28-10-12-29(13-11-28)23(30)27-24(3,4)5/h7-9,14H,10-13,15-16H2,1-6H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -4.10294  SlogP: 3.72711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962806  Sterimol/B1: 2.41611  Sterimol/B2: 3.77973  Sterimol/B3: 5.06211
  Sterimol/B4: 10.4147  Sterimol/L: 18.1356 
 
 Surface and Volume Properties
  Accessible surface: 745.846  Positive charged surface: 556.023  Negative charged surface: 189.823  Volume: 438.125
  Hydrophobic surface: 631.405  Hydrophilic surface: 114.441
 
 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: no related molecules available.