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IBS-ZINC01701861

 MMsINC code: MMs01771841
Type: Neutral
Formula: C12H25N3O2
SMILES:   OC1CCCNC1CN1CCN(CC1)CCO
InChI:   InChI=1/C12H25N3O2/c16-9-8-14-4-6-15(7-5-14)10-11-12(17)2-1-3-13-11/h11-13,16-17H,1-10H2/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: 0.5506  SlogP: -1.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820014  Sterimol/B1: 2.55884  Sterimol/B2: 2.87911  Sterimol/B3: 4.04722
  Sterimol/B4: 4.54702  Sterimol/L: 14.783 
 
 Surface and Volume Properties
  Accessible surface: 489.859  Positive charged surface: 442.461  Negative charged surface: 47.3978  Volume: 250.875
  Hydrophobic surface: 386.586  Hydrophilic surface: 103.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01771842
IBS-ZINC01701861