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CHEMBRIDGE-ZINC00276910

 MMsINC code: MMs00600230
Type: Neutral
Formula: C21H30N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CC=2C3CC(CC=2)C3(C)C)ccc1
InChI:   InChI=1/C21H30N2O/c1-21(2)17-8-7-16(20(21)13-17)15-22-9-11-23(12-10-22)18-5-4-6-19(14-18)24-3/h4-7,14,17,20H,8-13,15H2,1-3H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.625  SlogP: 3.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768858  Sterimol/B1: 2.3757  Sterimol/B2: 4.38262  Sterimol/B3: 4.63453
  Sterimol/B4: 5.60776  Sterimol/L: 18.0241 
 
 Surface and Volume Properties
  Accessible surface: 603.276  Positive charged surface: 419.308  Negative charged surface: 115.507  Volume: 348.75
  Hydrophobic surface: 538.08  Hydrophilic surface: 65.196
 
 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


MMs00600231
CHEMBRIDGE-ZINC00276910