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COMGENEX-ZINC06704306

 MMsINC code: MMs01189016
Type: Ionized
Formula: C27H36N3O+
SMILES:   O=C(NCC[NH+]1CCCCC1)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C27H35N3O/c1-3-30-20-25(23-9-5-6-10-26(23)30)24(22-13-11-21(2)12-14-22)19-27(31)28-15-18-29-16-7-4-8-17-29/h5-6,9-14,20,24H,3-4,7-8,15-19H2,1-2H3,(H,28,31)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.605 g/mol  logS: -4.72955  SlogP: 3.94302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939507  Sterimol/B1: 2.08316  Sterimol/B2: 2.76322  Sterimol/B3: 7.08798
  Sterimol/B4: 10.5645  Sterimol/L: 19.3226 
 
 Surface and Volume Properties
  Accessible surface: 767.627  Positive charged surface: 553.024  Negative charged surface: 210.227  Volume: 455.125
  Hydrophobic surface: 683.766  Hydrophilic surface: 83.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01189015
COMGENEX-ZINC06704306