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ACDBLOCKS-ZINC04234849

 MMsINC code: MMs00002107
Type: Ionized
Formula: C10H21N2O+
SMILES:   O1CCN(CC1)CC1[NH2+]CCCC1
InChI:   InChI=1/C10H20N2O/c1-2-4-11-10(3-1)9-12-5-7-13-8-6-12/h10-11H,1-9H2/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: -0.27661  SlogP: -0.5655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148578  Sterimol/B1: 2.84359  Sterimol/B2: 3.06912  Sterimol/B3: 3.69426
  Sterimol/B4: 4.14401  Sterimol/L: 11.9664 
 
 Surface and Volume Properties
  Accessible surface: 409.219  Positive charged surface: 373.33  Negative charged surface: 35.8897  Volume: 202.375
  Hydrophobic surface: 367.201  Hydrophilic surface: 42.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00002106
ACDBLOCKS-ZINC04234849