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CHEMDIV-ZINC03046088

 MMsINC code: MMs00907743
Type: Ionized
Formula: C28H30N3O+
SMILES:   O=C(NCC[NH+](Cc1ccccc1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H29N3O/c1-20-13-14-23(17-21(20)2)27-18-25(24-11-7-8-12-26(24)30-27)28(32)29-15-16-31(3)19-22-9-5-4-6-10-22/h4-14,17-18H,15-16,19H2,1-3H3,(H,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.568 g/mol  logS: -7.10397  SlogP: 4.22974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184911  Sterimol/B1: 2.4164  Sterimol/B2: 4.85834  Sterimol/B3: 5.83998
  Sterimol/B4: 9.93549  Sterimol/L: 18.2958 
 
 Surface and Volume Properties
  Accessible surface: 755.658  Positive charged surface: 496.386  Negative charged surface: 250.228  Volume: 446.125
  Hydrophobic surface: 689.731  Hydrophilic surface: 65.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00907742
CHEMDIV-ZINC03046088