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NCID-ZINC05811614

 MMsINC code: MMs02500943
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1ccc2c(C3N(C(C2)c2c(cc(OC)cc2)C3)C)c1O
InChI:   InChI=1/C19H21NO3/c1-20-15-9-11-4-7-17(23-3)19(21)18(11)16(20)10-12-8-13(22-2)5-6-14(12)15/h4-8,15-16,21H,9-10H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.13078  SlogP: 3.42674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227739  Sterimol/B1: 2.29129  Sterimol/B2: 4.18467  Sterimol/B3: 4.43277
  Sterimol/B4: 8.68664  Sterimol/L: 14.1762 
 
 Surface and Volume Properties
  Accessible surface: 527.094  Positive charged surface: 416.978  Negative charged surface: 110.117  Volume: 301.875
  Hydrophobic surface: 466.175  Hydrophilic surface: 60.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02500944
NCID-ZINC05811614