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COMGENEX-ZINC06874549

 MMsINC code: MMs01221122
Type: Tautomer
Formula: C23H28N4O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCCN(C)C)c1ccccc1
InChI:   InChI=1/C23H28N4O3/c1-27(2)14-13-24-22(28)20(15-17-9-5-3-6-10-17)25-23(29)21-16-19(26-30-21)18-11-7-4-8-12-18/h3-12,20-21H,13-16H2,1-2H3,(H,24,28)(H,25,29)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -4.0205  SlogP: 1.58487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858282  Sterimol/B1: 2.901  Sterimol/B2: 3.40087  Sterimol/B3: 6.18758
  Sterimol/B4: 7.65833  Sterimol/L: 19.7999 
 
 Surface and Volume Properties
  Accessible surface: 681.843  Positive charged surface: 467.204  Negative charged surface: 214.639  Volume: 403.875
  Hydrophobic surface: 570.224  Hydrophilic surface: 111.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01221121
COMGENEX-ZINC06874549