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COMGENEX-ZINC06688067

 MMsINC code: MMs01182806
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-/m0/s1

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Potential Energy
Epot(MMFF94)=133.938 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: 0.355004  Sterimol/B1: 2.30986  Sterimol/B2: 3.61958  Sterimol/B3: 7.79873
  Sterimol/B4: 8.99444  Sterimol/L: 14.4223 
 
 Surface and Volume Properties
  Accessible surface: 657.139  Positive charged surface: 427.847  Negative charged surface: 229.292  Volume: 405.25
  Hydrophobic surface: 569.602  Hydrophilic surface: 87.537
 
 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:


MMs01182805
COMGENEX-ZINC06688067