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BACHEM-ZINC04762808

 MMsINC code: MMs00484820
Type: Ionized
Formula: C14H20N3O3+
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1[NH2+]CCC1)C(=O)N
InChI:   InChI=1/C14H19N3O3/c15-13(19)12(8-9-3-5-10(18)6-4-9)17-14(20)11-2-1-7-16-11/h3-6,11-12,16,18H,1-2,7-8H2,(H2,15,19)(H,17,20)/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -1.80402  SlogP: -1.36943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162221  Sterimol/B1: 2.45338  Sterimol/B2: 4.91676  Sterimol/B3: 5.04519
  Sterimol/B4: 7.52427  Sterimol/L: 11.5973 
 
 Surface and Volume Properties
  Accessible surface: 505.028  Positive charged surface: 364.162  Negative charged surface: 140.866  Volume: 270.375
  Hydrophobic surface: 297.536  Hydrophilic surface: 207.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00484819
BACHEM-ZINC04762808