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CHEMDIV-ZINC06803376

 MMsINC code: MMs01030525
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C(C)C)CCCNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2
InChI:   InChI=1/C25H32N2O3/c1-17(2)30-13-7-12-26-15-22-21-8-5-6-9-23(21)27(24(22)25(28)29)16-20-14-18(3)10-11-19(20)4/h5-6,8-11,14,17,26H,7,12-13,15-16H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.14618  SlogP: 5.44214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938521  Sterimol/B1: 2.20244  Sterimol/B2: 3.82068  Sterimol/B3: 5.22932
  Sterimol/B4: 11.0015  Sterimol/L: 18.7836 
 
 Surface and Volume Properties
  Accessible surface: 738.041  Positive charged surface: 490.102  Negative charged surface: 243.283  Volume: 419.375
  Hydrophobic surface: 593.797  Hydrophilic surface: 144.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.