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COMGENEX-ZINC06688364

 MMsINC code: MMs01183312
Type: Tautomer
Formula: C23H32N4O3
SMILES:   O1CCN(CC1)CCN(C(=O)C1N(CCC1)C(=O)C)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C23H32N4O3/c1-18(28)27-9-5-8-22(27)23(29)26(11-10-25-12-14-30-15-13-25)17-20-16-19-6-3-4-7-21(19)24(20)2/h3-4,6-7,16,22H,5,8-15,17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -2.57754  SlogP: 2.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226767  Sterimol/B1: 2.43264  Sterimol/B2: 5.52185  Sterimol/B3: 7.52176
  Sterimol/B4: 8.48267  Sterimol/L: 14.5903 
 
 Surface and Volume Properties
  Accessible surface: 672.076  Positive charged surface: 498.764  Negative charged surface: 169.198  Volume: 412.125
  Hydrophobic surface: 605.798  Hydrophilic surface: 66.278
 
 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:


MMs01183311
COMGENEX-ZINC06688364