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PUBCHEM-ZINC05751182

 MMsINC code: MMs03370656
Type: Neutral
Formula: C18H34N2
SMILES:   N(C(CC12CC3(CC(C1)CC(C2)C3)CC(NC)C)C)C
InChI:   InChI=1/C18H34N2/c1-13(19-3)6-17-8-15-5-16(9-17)11-18(10-15,12-17)7-14(2)20-4/h13-16,19-20H,5-12H2,1-4H3/t13-,14-,15-,16+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.484 g/mol  logS: -4.40156  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113248  Sterimol/B1: 2.17465  Sterimol/B2: 3.09889  Sterimol/B3: 4.27746
  Sterimol/B4: 5.66028  Sterimol/L: 14.632 
 
 Surface and Volume Properties
  Accessible surface: 516.101  Positive charged surface: 442.011  Negative charged surface: 74.09  Volume: 312.875
  Hydrophobic surface: 445.602  Hydrophilic surface: 70.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03370657
PUBCHEM-ZINC05751182