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NCID-ZINC01650917

 MMsINC code: MMs02290493
Type: Neutral
Formula: C23H29IN2O2
SMILES:   ICCC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C23H29IN2O2/c1-17(2)15-21(23(28)25-20-11-7-4-8-12-20)26-22(27)19(13-14-24)16-18-9-5-3-6-10-18/h3-12,17,19,21H,13-16H2,1-2H3,(H,25,28)(H,26,27)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.401 g/mol  logS: -6.91485  SlogP: 4.83997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129691  Sterimol/B1: 2.22931  Sterimol/B2: 2.40549  Sterimol/B3: 8.83531
  Sterimol/B4: 9.11135  Sterimol/L: 18.4648 
 
 Surface and Volume Properties
  Accessible surface: 726.545  Positive charged surface: 398.635  Negative charged surface: 327.909  Volume: 418
  Hydrophobic surface: 643.45  Hydrophilic surface: 83.095
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.