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NCID-ZINC04913972

 MMsINC code: MMs02415582
Type: Neutral
Formula: C23H23NO
SMILES:   OC1c2c(CCC1C1NCCc3c1cccc3)ccc1c2cccc1
InChI:   InChI=1/C23H23NO/c25-23-20(22-19-8-4-2-6-16(19)13-14-24-22)12-11-17-10-9-15-5-1-3-7-18(15)21(17)23/h1-10,20,22-25H,11-14H2/t20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.443 g/mol  logS: -5.52791  SlogP: 4.51354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168722  Sterimol/B1: 2.59768  Sterimol/B2: 3.36141  Sterimol/B3: 5.47494
  Sterimol/B4: 8.01788  Sterimol/L: 13.7595 
 
 Surface and Volume Properties
  Accessible surface: 555.939  Positive charged surface: 355.003  Negative charged surface: 190.722  Volume: 334.375
  Hydrophobic surface: 524.375  Hydrophilic surface: 31.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02415583
NCID-ZINC04913972