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PUBCHEM-ZINC00327419

 MMsINC code: MMs02655511
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(NC(C(C)C)C)CC(c1cc(ccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O/c1-15(2)17(4)25-23(26)13-20(18-9-7-8-16(3)12-18)21-14-24-22-11-6-5-10-19(21)22/h5-12,14-15,17,20,24H,13H2,1-4H3,(H,25,26)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.93864  SlogP: 5.15902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146714  Sterimol/B1: 2.44168  Sterimol/B2: 2.5944  Sterimol/B3: 6.03342
  Sterimol/B4: 9.61299  Sterimol/L: 16.5491 
 
 Surface and Volume Properties
  Accessible surface: 651.103  Positive charged surface: 409.006  Negative charged surface: 237.764  Volume: 369.375
  Hydrophobic surface: 527.426  Hydrophilic surface: 123.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.