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PUBCHEM-ZINC03737911

 MMsINC code: MMs03064983
Type: Neutral
Formula: C23H28N2O
SMILES:   O(C)c1cc(C(C)C)c(cc1)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C23H28N2O/c1-13(2)19-12-16(26-5)6-7-17(19)22-23-18(8-9-24-22)21-15(4)10-14(3)11-20(21)25-23/h6-7,10-13,22,24-25H,8-9H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -6.02255  SlogP: 5.24731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108192  Sterimol/B1: 3.14381  Sterimol/B2: 3.98282  Sterimol/B3: 5.01107
  Sterimol/B4: 8.00732  Sterimol/L: 15.1346 
 
 Surface and Volume Properties
  Accessible surface: 629.13  Positive charged surface: 448.865  Negative charged surface: 175.102  Volume: 367
  Hydrophobic surface: 549.329  Hydrophilic surface: 79.801
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064984
PUBCHEM-ZINC03737911