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ENAMINE-ZINC06589390

 MMsINC code: MMs01680451
Type: Neutral
Formula: C18H18ClFN4O2
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2NCC(O)C)cccc3)ccc1F
InChI:   InChI=1/C18H18ClFN4O2/c1-11(25)9-21-18-23-15-4-2-3-5-16(15)24(18)10-17(26)22-12-6-7-14(20)13(19)8-12/h2-8,11,25H,9-10H2,1H3,(H,21,23)(H,22,26)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.819 g/mol  logS: -5.24716  SlogP: 3.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117678  Sterimol/B1: 2.53091  Sterimol/B2: 3.64195  Sterimol/B3: 4.17329
  Sterimol/B4: 11.5138  Sterimol/L: 14.9986 
 
 Surface and Volume Properties
  Accessible surface: 638.634  Positive charged surface: 354.067  Negative charged surface: 284.566  Volume: 336.5
  Hydrophobic surface: 504.711  Hydrophilic surface: 133.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.