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PUBCHEM-ZINC00252395

 MMsINC code: MMs02645705
Type: Neutral
Formula: C11H23N3O
SMILES:   O=C(N1CCN(CC1)CC)C(N)CCC
InChI:   InChI=1/C11H23N3O/c1-3-5-10(12)11(15)14-8-6-13(4-2)7-9-14/h10H,3-9,12H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.325 g/mol  logS: -0.76662  SlogP: 0.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841518  Sterimol/B1: 2.21508  Sterimol/B2: 2.83674  Sterimol/B3: 4.18302
  Sterimol/B4: 6.15794  Sterimol/L: 13.775 
 
 Surface and Volume Properties
  Accessible surface: 458.613  Positive charged surface: 366.843  Negative charged surface: 91.7702  Volume: 231.125
  Hydrophobic surface: 331.841  Hydrophilic surface: 126.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02645706
PUBCHEM-ZINC00252395