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CHEMBRIDGE-ZINC01227292

 MMsINC code: MMs00691115
Type: Tautomer
Formula: C20H26N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)c1ccccc1C
InChI:   InChI=1/C20H26N2/c1-3-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.27653  SlogP: 4.14599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883429  Sterimol/B1: 3.51313  Sterimol/B2: 3.9504  Sterimol/B3: 4.41897
  Sterimol/B4: 4.8192  Sterimol/L: 17.8944 
 
 Surface and Volume Properties
  Accessible surface: 585.798  Positive charged surface: 413.211  Negative charged surface: 172.587  Volume: 325.25
  Hydrophobic surface: 544.74  Hydrophilic surface: 41.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00691114
CHEMBRIDGE-ZINC01227292