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ANALYTICONDISCOVERY-ZINC03838414

 MMsINC code: MMs00025892
Type: Neutral
Formula: C20H35N5O4
SMILES:   O=C(N1CCCC1C(=O)N)C1N(CC(NC(=O)NC(C)C)C1)C(=O)CC(C)(C)C
InChI:   InChI=1/C20H35N5O4/c1-12(2)22-19(29)23-13-9-15(25(11-13)16(26)10-20(3,4)5)18(28)24-8-6-7-14(24)17(21)27/h12-15H,6-11H2,1-5H3,(H2,21,27)(H2,22,23,29)/t13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -3.32825  SlogP: 0.576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106949  Sterimol/B1: 3.16198  Sterimol/B2: 5.31137  Sterimol/B3: 6.18678
  Sterimol/B4: 8.10466  Sterimol/L: 16.6516 
 
 Surface and Volume Properties
  Accessible surface: 715.973  Positive charged surface: 540.124  Negative charged surface: 175.85  Volume: 407.625
  Hydrophobic surface: 462.412  Hydrophilic surface: 253.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.