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OTAVA-ZINC06162659

 MMsINC code: MMs02608039
Type: Neutral
Formula: C29H29N3O4
SMILES:   O(C)c1cc(ccc1OC)CCNc1nnc(c(-c2ccccc2)c1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C29H29N3O4/c1-4-36-29(33)26-25(21-11-7-5-8-12-21)27(22-13-9-6-10-14-22)31-32-28(26)30-18-17-20-15-16-23(34-2)24(19-20)35-3/h5-16,19H,4,17-18H2,1-3H3,(H,30,32)

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Potential Energy
Epot(MMFF94)=167.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.568 g/mol  logS: -7.68791  SlogP: 5.65907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905323  Sterimol/B1: 2.4373  Sterimol/B2: 2.54279  Sterimol/B3: 7.04267
  Sterimol/B4: 11.9309  Sterimol/L: 20.4337 
 
 Surface and Volume Properties
  Accessible surface: 818.479  Positive charged surface: 565.527  Negative charged surface: 249.277  Volume: 473.875
  Hydrophobic surface: 702.398  Hydrophilic surface: 116.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.