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PUBCHEM-ZINC06757261

 MMsINC code: MMs03852935
Type: Neutral
Formula: C23H28N2O3
SMILES:   OCC(NC(=O)C1c2c(-c3c1cccc3)cccc2)C(=O)N(CCC)CCC
InChI:   InChI=1/C23H28N2O3/c1-3-13-25(14-4-2)23(28)20(15-26)24-22(27)21-18-11-7-5-9-16(18)17-10-6-8-12-19(17)21/h5-12,20-21,26H,3-4,13-15H2,1-2H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.93782  SlogP: 2.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145255  Sterimol/B1: 4.02013  Sterimol/B2: 4.64369  Sterimol/B3: 5.63694
  Sterimol/B4: 7.05617  Sterimol/L: 17.1577 
 
 Surface and Volume Properties
  Accessible surface: 684.082  Positive charged surface: 434.37  Negative charged surface: 238.946  Volume: 387.25
  Hydrophobic surface: 555.52  Hydrophilic surface: 128.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.