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COMGENEX-ZINC04733873

 MMsINC code: MMs01156181
Type: Ionized
Formula: C24H34N5O2+
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCC[NH+]1CCCCC1)c1ncc(nc1)C
InChI:   InChI=1/C24H33N5O2/c1-20-18-27-22(19-26-20)24(31)29(15-10-21-8-4-2-5-9-21)16-11-23(30)25-12-17-28-13-6-3-7-14-28/h2,4-5,8-9,18-19H,3,6-7,10-17H2,1H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -1.88656  SlogP: 1.04499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367351  Sterimol/B1: 2.38112  Sterimol/B2: 3.02224  Sterimol/B3: 4.10155
  Sterimol/B4: 12.7546  Sterimol/L: 20.6094 
 
 Surface and Volume Properties
  Accessible surface: 772.383  Positive charged surface: 584.074  Negative charged surface: 188.309  Volume: 441.5
  Hydrophobic surface: 664.225  Hydrophilic surface: 108.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01156180
COMGENEX-ZINC04733873