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NCID-ZINC05733253

 MMsINC code: MMs02492005
Type: Neutral
Formula: C20H29N3+2
SMILES:   [NH+]12C(C3[NH+](CCc4c3[nH]c3c4cccc3)C1C(C)C)CCCC2
InChI:   InChI=1/C20H27N3/c1-13(2)20-22-11-6-5-9-17(22)19-18-15(10-12-23(19)20)14-7-3-4-8-16(14)21-18/h3-4,7-8,13,17,19-21H,5-6,9-12H2,1-2H3/p+2/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.473 g/mol  logS: -3.2466  SlogP: 1.17857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101528  Sterimol/B1: 2.07476  Sterimol/B2: 3.2393  Sterimol/B3: 5.39176
  Sterimol/B4: 7.7315  Sterimol/L: 14 
 
 Surface and Volume Properties
  Accessible surface: 550.375  Positive charged surface: 404.697  Negative charged surface: 139.541  Volume: 331.5
  Hydrophobic surface: 487.818  Hydrophilic surface: 62.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02492006
NCID-ZINC05733253