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PUBCHEM-ZINC03737616

 MMsINC code: MMs03064753
Type: Neutral
Formula: C18H17IN2
SMILES:   Ic1ccccc1C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H17IN2/c1-11-6-7-16-14(10-11)12-8-9-20-17(18(12)21-16)13-4-2-3-5-15(13)19/h2-7,10,17,20-21H,8-9H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.252 g/mol  logS: -4.98541  SlogP: 4.41149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980324  Sterimol/B1: 3.43406  Sterimol/B2: 4.17056  Sterimol/B3: 5.74018
  Sterimol/B4: 6.01788  Sterimol/L: 14.4039 
 
 Surface and Volume Properties
  Accessible surface: 536.429  Positive charged surface: 295.399  Negative charged surface: 235.122  Volume: 301.875
  Hydrophobic surface: 512.708  Hydrophilic surface: 23.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03064754
PUBCHEM-ZINC03737616