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CHEMDIV-ZINC06858149

 MMsINC code: MMs01047681
Type: Ionized
Formula: C27H36N3O+
SMILES:   O=C(NCC[NH+]1CCCCC1C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H35N3O/c1-21-10-12-23(13-11-21)19-30-20-24(25-8-3-4-9-26(25)30)14-15-27(31)28-16-18-29-17-6-5-7-22(29)2/h3-4,8-13,20,22H,5-7,14-19H2,1-2H3,(H,28,31)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.605 g/mol  logS: -4.85499  SlogP: 3.77049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510516  Sterimol/B1: 2.51807  Sterimol/B2: 2.60839  Sterimol/B3: 6.15706
  Sterimol/B4: 7.33413  Sterimol/L: 23.221 
 
 Surface and Volume Properties
  Accessible surface: 788.783  Positive charged surface: 566.746  Negative charged surface: 217.181  Volume: 453.625
  Hydrophobic surface: 695.551  Hydrophilic surface: 93.232
 
 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:


MMs01047680
CHEMDIV-ZINC06858149