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ENAMINE-ZINC04477251

 MMsINC code: MMs01540420
Type: Neutral
Formula: C18H24N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCC(C)C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C18H24N4O4/c1-4-18(13-8-6-5-7-9-13)15(24)22(17(26)21-18)11-14(23)20-16(25)19-10-12(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,21,26)(H2,19,20,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -3.46322  SlogP: 1.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450486  Sterimol/B1: 2.00818  Sterimol/B2: 3.32924  Sterimol/B3: 4.4038
  Sterimol/B4: 9.01668  Sterimol/L: 17.4102 
 
 Surface and Volume Properties
  Accessible surface: 632.799  Positive charged surface: 402.187  Negative charged surface: 230.612  Volume: 343.25
  Hydrophobic surface: 407.76  Hydrophilic surface: 225.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.