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PUBCHEM-ZINC06389187

 MMsINC code: MMs03701704
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C23H25N3O2/c1-27-15-8-9-20-18(14-15)16(6-3-4-12-24)23(26-20)22-17-7-5-13-25-19(17)10-11-21(22)28-2/h5,7-11,13-14,26H,3-4,6,12,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.88919  SlogP: 4.68167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242605  Sterimol/B1: 4.44727  Sterimol/B2: 5.49416  Sterimol/B3: 5.79167
  Sterimol/B4: 7.69317  Sterimol/L: 15.9601 
 
 Surface and Volume Properties
  Accessible surface: 661.178  Positive charged surface: 497.798  Negative charged surface: 157.12  Volume: 378.25
  Hydrophobic surface: 539.939  Hydrophilic surface: 121.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03701705
PUBCHEM-ZINC06389187