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CHEMDIV-ZINC06782748

 MMsINC code: MMs01022618
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C(=O)c1cc(NC(=O)CCCc2c3c(n(c2)CC)cccc3)ccc1)CC
InChI:   InChI=1/C23H26N2O3/c1-3-25-16-18(20-12-5-6-13-21(20)25)10-8-14-22(26)24-19-11-7-9-17(15-19)23(27)28-4-2/h5-7,9,11-13,15-16H,3-4,8,10,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.72009  SlogP: 5.06567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601022  Sterimol/B1: 2.77401  Sterimol/B2: 5.65368  Sterimol/B3: 5.70367
  Sterimol/B4: 6.42127  Sterimol/L: 20.2159 
 
 Surface and Volume Properties
  Accessible surface: 721.707  Positive charged surface: 479.415  Negative charged surface: 237.973  Volume: 386.5
  Hydrophobic surface: 584.939  Hydrophilic surface: 136.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.