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ACDBLOCKS-ZINC03734659

 MMsINC code: MMs00001608
Type: Tautomer
Formula: C10H21N
SMILES:   N1CCCCC1C(CC)CC
InChI:   InChI=1/C10H21N/c1-3-9(4-2)10-7-5-6-8-11-10/h9-11H,3-8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.87282  SlogP: 2.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226622  Sterimol/B1: 2.41497  Sterimol/B2: 3.44867  Sterimol/B3: 3.86609
  Sterimol/B4: 6.36827  Sterimol/L: 10.5741 
 
 Surface and Volume Properties
  Accessible surface: 382.595  Positive charged surface: 304.627  Negative charged surface: 77.9687  Volume: 186.75
  Hydrophobic surface: 328.438  Hydrophilic surface: 54.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00001607
ACDBLOCKS-ZINC03734659