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ACDBLOCKS-ZINC02545051

 MMsINC code: MMs00000726
Type: Neutral
Formula: C9H18N2
SMILES:   N1CCCC1C1CCNCC1
InChI:   InChI=1/C9H18N2/c1-2-9(11-5-1)8-3-6-10-7-4-8/h8-11H,1-7H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.30551  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199757  Sterimol/B1: 3.10161  Sterimol/B2: 3.4205  Sterimol/B3: 3.4908
  Sterimol/B4: 4.35644  Sterimol/L: 10.4127 
 
 Surface and Volume Properties
  Accessible surface: 356.731  Positive charged surface: 316.372  Negative charged surface: 40.359  Volume: 172.75
  Hydrophobic surface: 308.852  Hydrophilic surface: 47.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00000727
ACDBLOCKS-ZINC02545051