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CHEMDIV-ZINC05143611

 MMsINC code: MMs00991716
Type: Neutral
Formula: C23H24N2O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)C(C(=O)NCCCc1ccccc1)C
InChI:   InChI=1/C23H24N2O2/c1-18(23(27)24-16-8-12-19-10-4-2-5-11-19)25-17-9-15-21(25)22(26)20-13-6-3-7-14-20/h2-7,9-11,13-15,17-18H,8,12,16H2,1H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.47876  SlogP: 4.12457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513205  Sterimol/B1: 2.22526  Sterimol/B2: 3.35544  Sterimol/B3: 5.74265
  Sterimol/B4: 6.81937  Sterimol/L: 20.5482 
 
 Surface and Volume Properties
  Accessible surface: 675.578  Positive charged surface: 395.575  Negative charged surface: 280.004  Volume: 370
  Hydrophobic surface: 582.78  Hydrophilic surface: 92.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.