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IBS-ZINC01823938

 MMsINC code: MMs01777482
Type: Neutral
Formula: C21H27N3O3
SMILES:   OC(=O)CC(NCc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H27N3O3/c1-3-24(4-2)18-12-10-17(11-13-18)23-21(27)19(14-20(25)26)22-15-16-8-6-5-7-9-16/h5-13,19,22H,3-4,14-15H2,1-2H3,(H,23,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.5814  SlogP: 3.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918922  Sterimol/B1: 2.40509  Sterimol/B2: 3.81793  Sterimol/B3: 6.63683
  Sterimol/B4: 6.93909  Sterimol/L: 18.4847 
 
 Surface and Volume Properties
  Accessible surface: 673.383  Positive charged surface: 433.303  Negative charged surface: 240.08  Volume: 373.25
  Hydrophobic surface: 491.8  Hydrophilic surface: 181.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.