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NCID-ZINC05390480

 MMsINC code: MMs02458416
Type: Neutral
Formula: C22H26N2O
SMILES:   O1c2c(N(c3c1cccc3)CC1C3N(CCC1)CCCC3)cccc2
InChI:   InChI=1/C22H26N2O/c1-3-12-21-19(10-1)24(20-11-2-4-13-22(20)25-21)16-17-8-7-15-23-14-6-5-9-18(17)23/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.96585  SlogP: 5.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966295  Sterimol/B1: 2.42878  Sterimol/B2: 3.27292  Sterimol/B3: 4.27626
  Sterimol/B4: 9.50887  Sterimol/L: 13.877 
 
 Surface and Volume Properties
  Accessible surface: 555.722  Positive charged surface: 397.534  Negative charged surface: 158.188  Volume: 341.5
  Hydrophobic surface: 550.137  Hydrophilic surface: 5.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02458417
NCID-ZINC05390480