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NANOSIN-ZINC04661465

 MMsINC code: MMs02209115
Type: Neutral
Formula: C14H26N2
SMILES:   N(CCN(C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H26N2/c1-16(2)4-3-15-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,3-10H2,1-2H3/t11-,12+,13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -2.08185  SlogP: 2.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131558  Sterimol/B1: 3.33075  Sterimol/B2: 3.73015  Sterimol/B3: 4.12443
  Sterimol/B4: 4.52981  Sterimol/L: 13.501 
 
 Surface and Volume Properties
  Accessible surface: 454.078  Positive charged surface: 406.883  Negative charged surface: 47.1953  Volume: 247.25
  Hydrophobic surface: 435.725  Hydrophilic surface: 18.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02209117
NANOSIN-ZINC04661465


MMs02209116
NANOSIN-ZINC04661465