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ANALYTICONDISCOVERY-ZINC03839056

 MMsINC code: MMs00026354
Type: Neutral
Formula: C18H26N6O4
SMILES:   O=C(N1CC(NC(=O)NCC=C)CC1C(=O)N(CC(=O)N)C)c1n(ccc1)C
InChI:   InChI=1/C18H26N6O4/c1-4-7-20-18(28)21-12-9-14(16(26)23(3)11-15(19)25)24(10-12)17(27)13-6-5-8-22(13)2/h4-6,8,12,14H,1,7,9-11H2,2-3H3,(H2,19,25)(H2,20,21,28)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.444 g/mol  logS: -1.12094  SlogP: -0.6037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592697  Sterimol/B1: 3.00423  Sterimol/B2: 3.38852  Sterimol/B3: 3.94017
  Sterimol/B4: 9.75069  Sterimol/L: 18.9858 
 
 Surface and Volume Properties
  Accessible surface: 681.115  Positive charged surface: 483.274  Negative charged surface: 197.841  Volume: 366.875
  Hydrophobic surface: 392.06  Hydrophilic surface: 289.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.