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ASINEX-ZINC00282320

MMsINC code: MMs00107637

Type: Ionized
Formula: C20H21N2O+
SMILES:   O(c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1)c1ccccc1
InChI:   InChI=1/C20H20N2O/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13,18,21H,4,7-8,11-12H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.401 g/mol  logS: -3.95678  SlogP: 3.74987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740784  Sterimol/B1: 3.37626  Sterimol/B2: 4.32796  Sterimol/B3: 4.52793
  Sterimol/B4: 6.33443  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 559.171  Positive charged surface: 397.399  Negative charged surface: 155.729  Volume: 312.125
  Hydrophobic surface: 511.884  Hydrophilic surface: 47.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs00107636
ASINEX-ZINC00282320