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PUBCHEM-ZINC06792829

 MMsINC code: MMs03861148
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1cc(ccc1OC)CN1CCC(Nc2cc(cc(c2)C)C)CC1
InChI:   InChI=1/C22H30N2O2/c1-16-11-17(2)13-20(12-16)23-19-7-9-24(10-8-19)15-18-5-6-21(25-3)22(14-18)26-4/h5-6,11-14,19,23H,7-10,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.44811  SlogP: 4.66354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956632  Sterimol/B1: 2.73015  Sterimol/B2: 2.78284  Sterimol/B3: 5.99437
  Sterimol/B4: 7.20398  Sterimol/L: 17.9075 
 
 Surface and Volume Properties
  Accessible surface: 678.883  Positive charged surface: 525.651  Negative charged surface: 153.232  Volume: 377
  Hydrophobic surface: 639.714  Hydrophilic surface: 39.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03861149
PUBCHEM-ZINC06792829