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COMGENEX-ZINC04383001

 MMsINC code: MMs01136127
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC1CCCCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H29N3O2/c1-17-8-7-13-27-22(16-25-24(17)27)21(18-9-6-12-20(14-18)29-2)15-23(28)26-19-10-4-3-5-11-19/h6-9,12-14,16,19,21H,3-5,10-11,15H2,1-2H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.03909  SlogP: 4.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12414  Sterimol/B1: 2.39468  Sterimol/B2: 3.41937  Sterimol/B3: 5.55355
  Sterimol/B4: 11.2429  Sterimol/L: 17.6206 
 
 Surface and Volume Properties
  Accessible surface: 705.867  Positive charged surface: 503.17  Negative charged surface: 202.697  Volume: 397.25
  Hydrophobic surface: 652.908  Hydrophilic surface: 52.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.