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PUBCHEM-ZINC05032851

 MMsINC code: MMs03191135
Type: Neutral
Formula: C18H28N2
SMILES:   N12C(CCC1)C(N(CC2)Cc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C18H28N2/c1-14(2)17-8-6-16(7-9-17)13-20-12-11-19-10-4-5-18(19)15(20)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -3.68701  SlogP: 3.7449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767094  Sterimol/B1: 2.14581  Sterimol/B2: 3.27271  Sterimol/B3: 4.29724
  Sterimol/B4: 6.68612  Sterimol/L: 16.662 
 
 Surface and Volume Properties
  Accessible surface: 546.877  Positive charged surface: 420.214  Negative charged surface: 126.663  Volume: 304.5
  Hydrophobic surface: 480.773  Hydrophilic surface: 66.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03191136
PUBCHEM-ZINC05032851