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PUBCHEM-ZINC03736672

 MMsINC code: MMs03064105
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2c(cc(c1)C)C)C
InChI:   InChI=1/C22H26N2O/c1-12-8-15(4)20-16-6-7-23-21(22(16)24-18(20)9-12)17-10-13(2)14(3)11-19(17)25-5/h8-11,21,23-24H,6-7H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.46603  SlogP: 4.74075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184819  Sterimol/B1: 2.33689  Sterimol/B2: 3.49823  Sterimol/B3: 6.1739
  Sterimol/B4: 9.03511  Sterimol/L: 15.0805 
 
 Surface and Volume Properties
  Accessible surface: 612.035  Positive charged surface: 422.215  Negative charged surface: 184.807  Volume: 346.375
  Hydrophobic surface: 586.565  Hydrophilic surface: 25.47
 
 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


MMs03064106
PUBCHEM-ZINC03736672