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PUBCHEM-ZINC06412345

 MMsINC code: MMs03715541
Type: Neutral
Formula: C19H35N5O4
SMILES:   O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C(C)C
InChI:   InChI=1/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12+,13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=121.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.52 g/mol  logS: -2.82849  SlogP: -0.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169483  Sterimol/B1: 3.84377  Sterimol/B2: 5.55337  Sterimol/B3: 5.95305
  Sterimol/B4: 5.96244  Sterimol/L: 17.4814 
 
 Surface and Volume Properties
  Accessible surface: 688.56  Positive charged surface: 486.564  Negative charged surface: 201.995  Volume: 395.125
  Hydrophobic surface: 395.581  Hydrophilic surface: 292.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715542
PUBCHEM-ZINC06412345