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PUBCHEM-ZINC05651420

 MMsINC code: MMs03337654
Type: Neutral
Formula: C17H29N3O3
SMILES:   OC(=O)C(NC(=O)C(NC)C(CC)C)CCC1C=CC(N)C=C1
InChI:   InChI=1/C17H29N3O3/c1-4-11(2)15(19-3)16(21)20-14(17(22)23)10-7-12-5-8-13(18)9-6-12/h5-6,8-9,11-15,19H,4,7,10,18H2,1-3H3,(H,20,21)(H,22,23)/t11-,12-,13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -2.09717  SlogP: 1.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805323  Sterimol/B1: 2.74697  Sterimol/B2: 4.82494  Sterimol/B3: 5.31472
  Sterimol/B4: 5.95676  Sterimol/L: 17.6535 
 
 Surface and Volume Properties
  Accessible surface: 608.371  Positive charged surface: 447.875  Negative charged surface: 160.496  Volume: 331.125
  Hydrophobic surface: 344.828  Hydrophilic surface: 263.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.