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NCID-ZINC01575178

 MMsINC code: MMs02234087
Type: Neutral
Formula: C23H28N2O5
SMILES:   O1C=2N(C3CCCCC3)C(=O)N(C)C(=O)C=2CC(C(OCC)=O)C1c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-3-29-22(27)17-14-18-20(26)24(2)23(28)25(16-12-8-5-9-13-16)21(18)30-19(17)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,19H,3,5,8-9,12-14H2,1-2H3/t17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=40.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.34794  SlogP: 3.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751183  Sterimol/B1: 3.01963  Sterimol/B2: 4.29339  Sterimol/B3: 4.9335
  Sterimol/B4: 8.8877  Sterimol/L: 16.8822 
 
 Surface and Volume Properties
  Accessible surface: 683.195  Positive charged surface: 498.399  Negative charged surface: 184.796  Volume: 393.75
  Hydrophobic surface: 594.796  Hydrophilic surface: 88.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.