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PUBCHEM-ZINC03737796

 MMsINC code: MMs03064873
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1cc(ccc1C1NCCc2c1[nH]c1c2cc(cc1)C)C(C)C
InChI:   InChI=1/C22H26N2O/c1-13(2)15-6-7-17(20(12-15)25-4)21-22-16(9-10-23-21)18-11-14(3)5-8-19(18)24-22/h5-8,11-13,21,23-24H,9-10H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.54863  SlogP: 4.93889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153658  Sterimol/B1: 3.10391  Sterimol/B2: 3.40497  Sterimol/B3: 6.82359
  Sterimol/B4: 7.48604  Sterimol/L: 17.102 
 
 Surface and Volume Properties
  Accessible surface: 622.117  Positive charged surface: 449.935  Negative charged surface: 166.275  Volume: 350.125
  Hydrophobic surface: 554.956  Hydrophilic surface: 67.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03064874
PUBCHEM-ZINC03737796