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PUBCHEM-ZINC04186594

 MMsINC code: MMs03097219
Type: Neutral
Formula: C29H29FN4O2
SMILES:   Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CCN(CC1)c1ccc(OC)cc
1
InChI:   InChI=1/C29H29FN4O2/c1-20-8-13-27(21(2)18-20)34-28(19-26(31-34)24-6-4-5-7-25(24)30)29(35)33-16-14-32(15-17-33)22-9-11-23(36-3)12-10-22/h4-13,18-19H,14-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=219.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.575 g/mol  logS: -6.97737  SlogP: 5.26624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998553  Sterimol/B1: 2.03928  Sterimol/B2: 4.20071  Sterimol/B3: 5.29921
  Sterimol/B4: 13.9201  Sterimol/L: 19.0752 
 
 Surface and Volume Properties
  Accessible surface: 783.891  Positive charged surface: 511.271  Negative charged surface: 272.62  Volume: 467
  Hydrophobic surface: 731.962  Hydrophilic surface: 51.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.