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APOLLO-ZINC00079633

 MMsINC code: MMs00042418
Type: Ionized
Formula: C9H18N3O2+
SMILES:   O1CCN(CC1)C(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C9H17N3O2/c13-9(11-3-1-10-2-4-11)12-5-7-14-8-6-12/h10H,1-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: 0.42478  SlogP: -1.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132388  Sterimol/B1: 2.88153  Sterimol/B2: 3.14985  Sterimol/B3: 3.78604
  Sterimol/B4: 4.65085  Sterimol/L: 11.9329 
 
 Surface and Volume Properties
  Accessible surface: 404.722  Positive charged surface: 369.142  Negative charged surface: 35.58  Volume: 200.25
  Hydrophobic surface: 305.561  Hydrophilic surface: 99.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00042417
APOLLO-ZINC00079633