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IFLAB-ZINC05258017

 MMsINC code: MMs02087107
Type: Neutral
Formula: C22H29N3O3
SMILES:   OC(=O)C(NCCCCCC)CC(=O)Nc1ccc(Nc2ccccc2)cc1
InChI:   InChI=1/C22H29N3O3/c1-2-3-4-8-15-23-20(22(27)28)16-21(26)25-19-13-11-18(12-14-19)24-17-9-6-5-7-10-17/h5-7,9-14,20,23-24H,2-4,8,15-16H2,1H3,(H,25,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.92663  SlogP: 4.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413638  Sterimol/B1: 2.13545  Sterimol/B2: 3.45241  Sterimol/B3: 3.95631
  Sterimol/B4: 12.048  Sterimol/L: 16.4135 
 
 Surface and Volume Properties
  Accessible surface: 740.596  Positive charged surface: 496.995  Negative charged surface: 243.602  Volume: 389.375
  Hydrophobic surface: 565.59  Hydrophilic surface: 175.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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: no related molecules available.