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NANOSIN-ZINC03087768

 MMsINC code: MMs02202567
Type: Neutral
Formula: C14H19IN2O2
SMILES:   Ic1cc(ccc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C14H19IN2O2/c15-13-4-1-3-12(11-13)14(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4,11H,2,5-10H2,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.222 g/mol  logS: -2.91367  SlogP: 1.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277036  Sterimol/B1: 3.14367  Sterimol/B2: 3.23002  Sterimol/B3: 3.73273
  Sterimol/B4: 6.43283  Sterimol/L: 16.9787 
 
 Surface and Volume Properties
  Accessible surface: 556.283  Positive charged surface: 350.273  Negative charged surface: 206.01  Volume: 285.625
  Hydrophobic surface: 499.112  Hydrophilic surface: 57.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02202568
NANOSIN-ZINC03087768