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PUBCHEM-ZINC02526625

 MMsINC code: MMs02893778
Type: Neutral
Formula: C10H22N2O
SMILES:   O1CCN(CC1)CCNCC(C)C
InChI:   InChI=1/C10H22N2O/c1-10(2)9-11-3-4-12-5-7-13-8-6-12/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -0.2776  SlogP: 0.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707513  Sterimol/B1: 2.56033  Sterimol/B2: 3.32482  Sterimol/B3: 4.00415
  Sterimol/B4: 4.11237  Sterimol/L: 14.4685 
 
 Surface and Volume Properties
  Accessible surface: 440.614  Positive charged surface: 384.33  Negative charged surface: 56.285  Volume: 210.125
  Hydrophobic surface: 371.157  Hydrophilic surface: 69.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02893779
PUBCHEM-ZINC02526625