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PUBCHEM-ZINC02044176

 MMsINC code: MMs02864289
Type: Neutral
Formula: C12H26N2O2
SMILES:   O(CC)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C12H26N2O2/c1-5-14(6-2)10-8-9-11(4)13-12(15)16-7-3/h11H,5-10H2,1-4H3,(H,13,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.106593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: -1.4502  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544066  Sterimol/B1: 2.51815  Sterimol/B2: 3.85119  Sterimol/B3: 4.90457
  Sterimol/B4: 6.06079  Sterimol/L: 15.5111 
 
 Surface and Volume Properties
  Accessible surface: 531.857  Positive charged surface: 411.81  Negative charged surface: 120.048  Volume: 258.375
  Hydrophobic surface: 390.895  Hydrophilic surface: 140.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02864290
PUBCHEM-ZINC02044176