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ASINEX-ZINC03999182

 MMsINC code: MMs00295377
Type: Neutral
Formula: C23H27N2+
SMILES:   [NH+]1(C2CCCc3c2n(CC1)c1c3cc(cc1)C)C(C)c1ccccc1
InChI:   InChI=1/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/p+1/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.483 g/mol  logS: -4.87405  SlogP: 4.44419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117466  Sterimol/B1: 4.14534  Sterimol/B2: 4.52473  Sterimol/B3: 4.73046
  Sterimol/B4: 5.26441  Sterimol/L: 16.2872 
 
 Surface and Volume Properties
  Accessible surface: 596.513  Positive charged surface: 405.156  Negative charged surface: 185.385  Volume: 355.375
  Hydrophobic surface: 569.028  Hydrophilic surface: 27.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00295378
ASINEX-ZINC03999182