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PUBCHEM-ZINC06256315

 MMsINC code: MMs03641777
Type: Neutral
Formula: C20H27N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C20H27N3/c1-15(2)17-5-7-18(8-6-17)20(23-12-10-21-11-13-23)19-9-4-16(3)14-22-19/h4-9,14-15,20-21H,10-13H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.457 g/mol  logS: -3.49962  SlogP: 3.60352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138634  Sterimol/B1: 2.40514  Sterimol/B2: 2.8121  Sterimol/B3: 5.0789
  Sterimol/B4: 10.408  Sterimol/L: 14.5476 
 
 Surface and Volume Properties
  Accessible surface: 596.624  Positive charged surface: 451.702  Negative charged surface: 144.922  Volume: 336.875
  Hydrophobic surface: 523.353  Hydrophilic surface: 73.271
 
 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


MMs03641778
PUBCHEM-ZINC06256315