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OAKWOOD-ZINC04298891

 MMsINC code: MMs02552466
Type: Ionized
Formula: C11H20N3O2+
SMILES:   O=C(N1CCC(CC1)C(=O)N)C1[NH2+]CCC1
InChI:   InChI=1/C11H19N3O2/c12-10(15)8-3-6-14(7-4-8)11(16)9-2-1-5-13-9/h8-9,13H,1-7H2,(H2,12,15)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -0.53947  SlogP: -1.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133977  Sterimol/B1: 2.51141  Sterimol/B2: 2.79417  Sterimol/B3: 4.68783
  Sterimol/B4: 5.48141  Sterimol/L: 12.9697 
 
 Surface and Volume Properties
  Accessible surface: 438.905  Positive charged surface: 354.871  Negative charged surface: 84.0344  Volume: 225.5
  Hydrophobic surface: 266.824  Hydrophilic surface: 172.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02552465
OAKWOOD-ZINC04298891