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CHEMDIV-ZINC05182516

 MMsINC code: MMs00994114
Type: Neutral
Formula: C26H32N2O3
SMILES:   o1c2c(c(C(=O)Nc3c(cccc3CC)CC)c1C)c(CN1CCCCC1)c(O)cc2
InChI:   InChI=1/C26H32N2O3/c1-4-18-10-9-11-19(5-2)25(18)27-26(30)23-17(3)31-22-13-12-21(29)20(24(22)23)16-28-14-7-6-8-15-28/h9-13,29H,4-8,14-16H2,1-3H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=159.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.72862  SlogP: 6.07616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.441018  Sterimol/B1: 2.56379  Sterimol/B2: 5.61063  Sterimol/B3: 7.35454
  Sterimol/B4: 8.2905  Sterimol/L: 14.8496 
 
 Surface and Volume Properties
  Accessible surface: 637.946  Positive charged surface: 419.122  Negative charged surface: 215.837  Volume: 421
  Hydrophobic surface: 556.837  Hydrophilic surface: 81.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00994115
CHEMDIV-ZINC05182516