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CHEMBRIDGE-ZINC01175150

 MMsINC code: MMs00680192
Type: Neutral
Formula: C21H28N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)Cc1cc(ccc1)C
InChI:   InChI=1/C21H28N2/c1-3-19-7-9-20(10-8-19)16-22-11-13-23(14-12-22)17-21-6-4-5-18(2)15-21/h4-10,15H,3,11-14,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -4.53402  SlogP: 4.40799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669522  Sterimol/B1: 3.29348  Sterimol/B2: 3.36796  Sterimol/B3: 4.08551
  Sterimol/B4: 6.85226  Sterimol/L: 18.7017 
 
 Surface and Volume Properties
  Accessible surface: 623.383  Positive charged surface: 447.717  Negative charged surface: 175.666  Volume: 342.625
  Hydrophobic surface: 585.225  Hydrophilic surface: 38.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00680193
CHEMBRIDGE-ZINC01175150