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CHEMBLOCK-ZINC02513589

 MMsINC code: MMs00532734
Type: Neutral
Formula: C22H25N3O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2c3c(n(c2)C)cccc3)cc1
InChI:   InChI=1/C22H25N3O/c1-15-18(20-12-17(26-3)8-9-21(20)24-15)10-11-23-13-16-14-25(2)22-7-5-4-6-19(16)22/h4-9,12,14,23-24H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -3.79233  SlogP: 4.93449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228346  Sterimol/B1: 2.19809  Sterimol/B2: 2.85696  Sterimol/B3: 3.45246
  Sterimol/B4: 9.61829  Sterimol/L: 18.0124 
 
 Surface and Volume Properties
  Accessible surface: 667.797  Positive charged surface: 465.147  Negative charged surface: 192.459  Volume: 360.125
  Hydrophobic surface: 594.325  Hydrophilic surface: 73.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00532735
CHEMBLOCK-ZINC02513589