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COMGENEX-ZINC06688500

 MMsINC code: MMs01183464
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1cnc(C(=O)N(Cc2c(n(nc2C)C)C)CC2CCC=CC2)c1-c1ccccc1
InChI:   InChI=1/C24H28N4O2/c1-17-21(18(2)27(3)26-17)15-28(14-19-10-6-4-7-11-19)24(29)22-23(30-16-25-22)20-12-8-5-9-13-20/h4-6,8-9,12-13,16,19H,7,10-11,14-15H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.52243  SlogP: 5.31624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313912  Sterimol/B1: 2.14283  Sterimol/B2: 3.81298  Sterimol/B3: 6.94297
  Sterimol/B4: 7.27783  Sterimol/L: 14.6256 
 
 Surface and Volume Properties
  Accessible surface: 615.383  Positive charged surface: 416.035  Negative charged surface: 199.348  Volume: 404
  Hydrophobic surface: 494.883  Hydrophilic surface: 120.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.