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CHEMDIV-ZINC06913237

 MMsINC code: MMs01060056
Type: Ionized
Formula: C27H36N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H35N3O/c1-20-10-7-8-16-29(20)17-9-15-28-27(31)24-13-14-26-25(18-24)21(2)22(3)30(26)19-23-11-5-4-6-12-23/h4-6,11-14,18,20H,7-10,15-17,19H2,1-3H3,(H,28,31)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.605 g/mol  logS: -5.11331  SlogP: 4.15004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499921  Sterimol/B1: 2.12857  Sterimol/B2: 3.87017  Sterimol/B3: 4.35056
  Sterimol/B4: 8.33025  Sterimol/L: 22.1218 
 
 Surface and Volume Properties
  Accessible surface: 772.929  Positive charged surface: 538.645  Negative charged surface: 229.806  Volume: 452.5
  Hydrophobic surface: 684.48  Hydrophilic surface: 88.449
 
 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:


MMs01060055
CHEMDIV-ZINC06913237