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CHEMDIV-ZINC02117753

 MMsINC code: MMs00870839
Type: Neutral
Formula: C21H23NO
SMILES:   o1cccc1C(CCNCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H23NO/c1-17-9-11-19(12-10-17)20(21-8-5-15-23-21)13-14-22-16-18-6-3-2-4-7-18/h2-12,15,20,22H,13-14,16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.02447  SlogP: 5.16622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092259  Sterimol/B1: 2.54578  Sterimol/B2: 3.21998  Sterimol/B3: 4.60236
  Sterimol/B4: 9.11265  Sterimol/L: 17.6589 
 
 Surface and Volume Properties
  Accessible surface: 618.497  Positive charged surface: 374.789  Negative charged surface: 243.708  Volume: 328.25
  Hydrophobic surface: 596.673  Hydrophilic surface: 21.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00870840
CHEMDIV-ZINC02117753