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COMGENEX-ZINC04954873

 MMsINC code: MMs01171722
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC=C)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C23H30N4O2/c1-5-13-26(23(29)24-22-17(2)8-6-9-18(22)3)16-21(28)27(19-11-12-19)15-20-10-7-14-25(20)4/h5-10,14,19H,1,11-13,15-16H2,2-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.01638  SlogP: 4.47864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165725  Sterimol/B1: 2.64682  Sterimol/B2: 3.58303  Sterimol/B3: 7.0376
  Sterimol/B4: 7.92247  Sterimol/L: 17.47 
 
 Surface and Volume Properties
  Accessible surface: 681.261  Positive charged surface: 430.631  Negative charged surface: 250.63  Volume: 407.75
  Hydrophobic surface: 533.71  Hydrophilic surface: 147.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.