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NCID-ZINC01650921

 MMsINC code: MMs02290497
Type: Neutral
Formula: C22H27IN2O2
SMILES:   ICC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C22H27IN2O2/c1-16(2)13-20(22(27)24-19-11-7-4-8-12-19)25-21(26)18(15-23)14-17-9-5-3-6-10-17/h3-12,16,18,20H,13-15H2,1-2H3,(H,24,27)(H,25,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.374 g/mol  logS: -6.71308  SlogP: 4.44987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.053148  Sterimol/B1: 2.21545  Sterimol/B2: 4.29731  Sterimol/B3: 4.44655
  Sterimol/B4: 9.81095  Sterimol/L: 18.9489 
 
 Surface and Volume Properties
  Accessible surface: 680.209  Positive charged surface: 379.005  Negative charged surface: 301.204  Volume: 400.75
  Hydrophobic surface: 594.473  Hydrophilic surface: 85.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.