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ANALYTICONDISCOVERY-ZINC03839694

 MMsINC code: MMs00026732
Type: Neutral
Formula: C17H30N4O5
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C17H30N4O5/c1-9(2)6-12(19-3)17(26)21-11-7-10(8-13(22)15(11)24)16(25)20-5-4-14(18)23/h7,9,11-13,15,19,22,24H,4-6,8H2,1-3H3,(H2,18,23)(H,20,25)(H,21,26)/t11-,12+,13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.45 g/mol  logS: -1.56361  SlogP: -1.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941104  Sterimol/B1: 2.06105  Sterimol/B2: 3.80733  Sterimol/B3: 4.60396
  Sterimol/B4: 9.6401  Sterimol/L: 18.3199 
 
 Surface and Volume Properties
  Accessible surface: 679.17  Positive charged surface: 505.59  Negative charged surface: 173.58  Volume: 356.75
  Hydrophobic surface: 354.005  Hydrophilic surface: 325.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.