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COMGENEX-ZINC06688068

 MMsINC code: MMs01182808
Type: Tautomer
Formula: C23H27N5O3
SMILES:   o1nc(-c2ccccc2)c(CN(C(=O)C2N(CCC2)C(=O)C)Cc2nccn2C)c1C
InChI:   InChI=1/C23H27N5O3/c1-16-19(22(25-31-16)18-8-5-4-6-9-18)14-27(15-21-24-11-13-26(21)3)23(30)20-10-7-12-28(20)17(2)29/h4-6,8-9,11,13,20H,7,10,12,14-15H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=118.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.50421  SlogP: 3.81522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331466  Sterimol/B1: 2.26055  Sterimol/B2: 3.86378  Sterimol/B3: 5.99152
  Sterimol/B4: 10.9981  Sterimol/L: 13.9113 
 
 Surface and Volume Properties
  Accessible surface: 638.151  Positive charged surface: 423.179  Negative charged surface: 214.973  Volume: 407.875
  Hydrophobic surface: 547.882  Hydrophilic surface: 90.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01182807
COMGENEX-ZINC06688068