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SIAL-ZINC05353771

 MMsINC code: MMs03930208
Type: Neutral
Formula: C25H29ClN4O2
SMILES:   Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cc(C(C)(C)C)c(O)c(c1)C(C
)(C)C
InChI:   InChI=1/C25H29ClN4O2/c1-24(2,3)17-11-15(12-18(22(17)31)25(4,5)6)14-27-30-23(32)21-13-20(28-29-21)16-9-7-8-10-19(16)26/h7-14,31H,1-6H3,(H,28,29)(H,30,32)/b27-14+

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Potential Energy
Epot(MMFF94)=158.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.986 g/mol  logS: -8.30689  SlogP: 5.7946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204086  Sterimol/B1: 2.1877  Sterimol/B2: 3.61403  Sterimol/B3: 3.67184
  Sterimol/B4: 9.47414  Sterimol/L: 21.6996 
 
 Surface and Volume Properties
  Accessible surface: 763.844  Positive charged surface: 446.332  Negative charged surface: 317.512  Volume: 436.875
  Hydrophobic surface: 517.957  Hydrophilic surface: 245.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.