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ASINEX-ZINC00879484

 MMsINC code: MMs00205228
Type: Neutral
Formula: C29H25NO4
SMILES:   O=C1N(c2ccccc2C(OCC)=O)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC
InChI:   InChI=1/C29H25NO4/c1-3-29-20-14-8-5-11-17(20)23(18-12-6-9-15-21(18)29)24-25(29)27(32)30(26(24)31)22-16-10-7-13-19(22)28(33)34-4-2/h5-16,23-25H,3-4H2,1-2H3/t23-,24-,25+,29+/m0/s1

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Potential Energy
Epot(MMFF94)=164.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -6.92213  SlogP: 4.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175622  Sterimol/B1: 2.56313  Sterimol/B2: 5.61382  Sterimol/B3: 5.91091
  Sterimol/B4: 7.30401  Sterimol/L: 15.9023 
 
 Surface and Volume Properties
  Accessible surface: 682.02  Positive charged surface: 412.181  Negative charged surface: 269.839  Volume: 425.875
  Hydrophobic surface: 578.199  Hydrophilic surface: 103.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.