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COMGENEX-ZINC06688841

 MMsINC code: MMs01183876
Type: Tautomer
Formula: C23H30N4O3
SMILES:   O(CC)C(=O)N1CCC(N(C(=O)C2CC2c2ccccc2)Cc2nccn2C)CC1
InChI:   InChI=1/C23H30N4O3/c1-3-30-23(29)26-12-9-18(10-13-26)27(16-21-24-11-14-25(21)2)22(28)20-15-19(20)17-7-5-4-6-8-17/h4-8,11,14,18-20H,3,9-10,12-13,15-16H2,1-2H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -2.58908  SlogP: 3.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130165  Sterimol/B1: 3.02277  Sterimol/B2: 4.39157  Sterimol/B3: 5.64721
  Sterimol/B4: 7.02628  Sterimol/L: 17.4121 
 
 Surface and Volume Properties
  Accessible surface: 701.725  Positive charged surface: 521.841  Negative charged surface: 179.884  Volume: 409.625
  Hydrophobic surface: 594.367  Hydrophilic surface: 107.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01183875
COMGENEX-ZINC06688841