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COMGENEX-ZINC04454923

 MMsINC code: MMs01139540
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(CC)C)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C24H34N4O2/c1-6-19(4)27(24(30)25-23-17(2)9-7-10-18(23)3)16-22(29)28(20-12-13-20)15-21-11-8-14-26(21)5/h7-11,14,19-20H,6,12-13,15-16H2,1-5H3,(H,25,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.37634  SlogP: 5.09114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206377  Sterimol/B1: 2.24771  Sterimol/B2: 4.35086  Sterimol/B3: 5.19494
  Sterimol/B4: 9.82049  Sterimol/L: 14.52 
 
 Surface and Volume Properties
  Accessible surface: 674.167  Positive charged surface: 449.65  Negative charged surface: 224.516  Volume: 428.625
  Hydrophobic surface: 558.982  Hydrophilic surface: 115.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.