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NCID-ZINC01859101

 MMsINC code: MMs02372962
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1ccc2c(-c3cc(OC)cc4CCN(C(C2)c34)C)c1O
InChI:   InChI=1/C19H21NO3/c1-20-7-6-12-8-13(22-2)10-14-17(12)15(20)9-11-4-5-16(23-3)19(21)18(11)14/h4-5,8,10,15,21H,6-7,9H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.78926  SlogP: 3.25694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040154  Sterimol/B1: 1.98134  Sterimol/B2: 2.98538  Sterimol/B3: 3.27289
  Sterimol/B4: 10.4225  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 527.359  Positive charged surface: 417.602  Negative charged surface: 100.678  Volume: 302.5
  Hydrophobic surface: 482.264  Hydrophilic surface: 45.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02372963
NCID-ZINC01859101