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PUBCHEM-ZINC05140935

 MMsINC code: MMs03212628
Type: Neutral
Formula: C18H21IN2
SMILES:   Ic1cc2CCc3c(N(c2cc1)CCCNC)cccc3
InChI:   InChI=1/C18H21IN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-13-16(19)9-10-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.284 g/mol  logS: -4.31528  SlogP: 4.13734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249155  Sterimol/B1: 3.51939  Sterimol/B2: 4.87568  Sterimol/B3: 6.50428
  Sterimol/B4: 7.16714  Sterimol/L: 14.3571 
 
 Surface and Volume Properties
  Accessible surface: 572.115  Positive charged surface: 348.013  Negative charged surface: 224.102  Volume: 320.375
  Hydrophobic surface: 542.561  Hydrophilic surface: 29.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03212629
PUBCHEM-ZINC05140935