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PUBCHEM-ZINC02017650

 MMsINC code: MMs02853377
Type: Neutral
Formula: C20H23NO
SMILES:   Oc1cc2c(C3N(CCCC3C2c2ccc(cc2)C)C)cc1
InChI:   InChI=1/C20H23NO/c1-13-5-7-14(8-6-13)19-17-4-3-11-21(2)20(17)16-10-9-15(22)12-18(16)19/h5-10,12,17,19-20,22H,3-4,11H2,1-2H3/t17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.82334  SlogP: 4.32452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314278  Sterimol/B1: 2.89324  Sterimol/B2: 3.93758  Sterimol/B3: 5.51642
  Sterimol/B4: 6.65886  Sterimol/L: 12.8716 
 
 Surface and Volume Properties
  Accessible surface: 510.966  Positive charged surface: 376.049  Negative charged surface: 134.916  Volume: 303.5
  Hydrophobic surface: 458.826  Hydrophilic surface: 52.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02853378
PUBCHEM-ZINC02017650