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PUBCHEM-ZINC06080117

 MMsINC code: MMs03532774
Type: Neutral
Formula: C23H24N4O3
SMILES:   OCC(NC(=O)c1c2c(ncc1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c28-16-21(25-22(29)19-10-11-24-20-9-5-4-8-18(19)20)23(30)27-14-12-26(13-15-27)17-6-2-1-3-7-17/h1-11,21,28H,12-16H2,(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -3.85418  SlogP: 1.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748584  Sterimol/B1: 2.89883  Sterimol/B2: 3.41505  Sterimol/B3: 4.81491
  Sterimol/B4: 7.48525  Sterimol/L: 19.4502 
 
 Surface and Volume Properties
  Accessible surface: 669.832  Positive charged surface: 438.776  Negative charged surface: 226.398  Volume: 384.75
  Hydrophobic surface: 542.931  Hydrophilic surface: 126.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.