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ANALYTICONDISCOVERY-ZINC03838850

 MMsINC code: MMs00026230
Type: Neutral
Formula: C18H32N4O5
SMILES:   OC1C(NC(=O)C(N)C(C)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C18H32N4O5/c1-8(2)5-12(16(20)25)22-17(26)10-6-11(15(24)13(23)7-10)21-18(27)14(19)9(3)4/h6,8-9,11-15,23-24H,5,7,19H2,1-4H3,(H2,20,25)(H,21,27)(H,22,26)/t11-,12-,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=84.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -2.33686  SlogP: -1.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13002  Sterimol/B1: 2.17044  Sterimol/B2: 4.07073  Sterimol/B3: 5.20481
  Sterimol/B4: 7.61295  Sterimol/L: 16.8115 
 
 Surface and Volume Properties
  Accessible surface: 670.761  Positive charged surface: 471.567  Negative charged surface: 199.194  Volume: 371
  Hydrophobic surface: 308.103  Hydrophilic surface: 362.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00026231
ANALYTICONDISCOVERY-ZINC03838850