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ENAMINE-ZINC06938206

 MMsINC code: MMs01714101
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CC)c1ccc(cc1)C1C2=C(NC=3N(CCC)C(=O)NC(=O)C1=3)CCCC2=O
InChI:   InChI=1/C22H25N3O4/c1-3-12-25-20-19(21(27)24-22(25)28)17(13-8-10-14(11-9-13)29-4-2)18-15(23-20)6-5-7-16(18)26/h8-11,17,23H,3-7,12H2,1-2H3,(H,24,27,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.22445  SlogP: 2.9526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.28177  Sterimol/B1: 2.19879  Sterimol/B2: 2.20322  Sterimol/B3: 7.61314
  Sterimol/B4: 9.39512  Sterimol/L: 15.273 
 
 Surface and Volume Properties
  Accessible surface: 647.06  Positive charged surface: 438.439  Negative charged surface: 208.621  Volume: 373
  Hydrophobic surface: 455.981  Hydrophilic surface: 191.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.