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PUBCHEM-ZINC03737851

 MMsINC code: MMs03064931
Type: Neutral
Formula: C22H26N2O
SMILES:   O(C)c1cc(CC)c(cc1)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C22H26N2O/c1-5-15-12-16(25-4)6-7-17(15)21-22-18(8-9-23-21)20-14(3)10-13(2)11-19(20)24-22/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.50733  SlogP: 4.68628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128101  Sterimol/B1: 1.969  Sterimol/B2: 3.70448  Sterimol/B3: 6.08986
  Sterimol/B4: 7.82595  Sterimol/L: 14.4467 
 
 Surface and Volume Properties
  Accessible surface: 612.638  Positive charged surface: 426.899  Negative charged surface: 180.349  Volume: 349.75
  Hydrophobic surface: 546.578  Hydrophilic surface: 66.06
 
 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


MMs03064932
PUBCHEM-ZINC03737851