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CHEMBRIDGE-ZINC02486584

 MMsINC code: MMs00710550
Type: Ionized
Formula: C14H20N3O3-
SMILES:   O=C(NCCCn1ccnc1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C14H21N3O3/c18-13(11-4-1-2-5-12(11)14(19)20)16-6-3-8-17-9-7-15-10-17/h7,9-12H,1-6,8H2,(H,16,18)(H,19,20)/p-1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.71866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -1.60952  SlogP: 0.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453292  Sterimol/B1: 2.60955  Sterimol/B2: 2.64407  Sterimol/B3: 3.47758
  Sterimol/B4: 6.77932  Sterimol/L: 15.8468 
 
 Surface and Volume Properties
  Accessible surface: 522.88  Positive charged surface: 383.964  Negative charged surface: 138.916  Volume: 271.375
  Hydrophobic surface: 389.862  Hydrophilic surface: 133.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00710549
CHEMBRIDGE-ZINC02486584