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NANOSIN-ZINC00758700

 MMsINC code: MMs02193089
Type: Neutral
Formula: C20H24N3+
SMILES:   [NH+]1(CC(Nc2c3c(ncc2)cc2c(c3)cccc2)CCC1)CC
InChI:   InChI=1/C20H23N3/c1-2-23-11-5-8-17(14-23)22-19-9-10-21-20-13-16-7-4-3-6-15(16)12-18(19)20/h3-4,6-7,9-10,12-13,17H,2,5,8,11,14H2,1H3,(H,21,22)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -4.40085  SlogP: 2.8671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917522  Sterimol/B1: 2.44053  Sterimol/B2: 4.81035  Sterimol/B3: 5.31877
  Sterimol/B4: 5.71752  Sterimol/L: 16.9471 
 
 Surface and Volume Properties
  Accessible surface: 584.756  Positive charged surface: 407.596  Negative charged surface: 158.982  Volume: 327.25
  Hydrophobic surface: 514.448  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02193090
NANOSIN-ZINC00758700