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LOPAC-ZINC00601978

MMsINC code: MMs02125421

Type: Neutral
Formula: C18H20IN4+
SMILES:   Ic1ccc(N2CC[NH+](CC2)Cc2c3cccnc3[nH]c2)cc1
InChI:   InChI=1/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.29 g/mol  logS: -4.83543  SlogP: 2.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603717  Sterimol/B1: 2.45549  Sterimol/B2: 2.8595  Sterimol/B3: 4.06882
  Sterimol/B4: 6.70944  Sterimol/L: 18.2669 
 
 Surface and Volume Properties
  Accessible surface: 601.473  Positive charged surface: 372.229  Negative charged surface: 226.33  Volume: 335
  Hydrophobic surface: 505.606  Hydrophilic surface: 95.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02125422
LOPAC-ZINC00601978