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APOLLO-ZINC00106329

 MMsINC code: MMs00042777
Type: Ionized
Formula: C7H16N3O+
SMILES:   O=C(N(C)C)N1CC[NH2+]CC1
InChI:   InChI=1/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: 0.71626  SlogP: -1.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153142  Sterimol/B1: 2.53871  Sterimol/B2: 3.23783  Sterimol/B3: 4.12801
  Sterimol/B4: 4.34987  Sterimol/L: 10.5831 
 
 Surface and Volume Properties
  Accessible surface: 360.426  Positive charged surface: 336.618  Negative charged surface: 23.8073  Volume: 167.5
  Hydrophobic surface: 271.088  Hydrophilic surface: 89.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00042776
APOLLO-ZINC00106329