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CHEMDIV-ZINC03046042

 MMsINC code: MMs00907732
Type: Ionized
Formula: C27H34N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -6.6192  SlogP: 4.09584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418812  Sterimol/B1: 2.3498  Sterimol/B2: 3.9273  Sterimol/B3: 4.21463
  Sterimol/B4: 12.2346  Sterimol/L: 19.328 
 
 Surface and Volume Properties
  Accessible surface: 778.306  Positive charged surface: 526.372  Negative charged surface: 243.527  Volume: 445.375
  Hydrophobic surface: 689.45  Hydrophilic surface: 88.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00907731
CHEMDIV-ZINC03046042