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CHEMBLOCK-ZINC01422611

 MMsINC code: MMs00519198
Type: Neutral
Formula: C25H33N3O3
SMILES:   Oc1ccc2n(c(CN(CC)CC)c(c2c1CN(C)C)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C25H33N3O3/c1-6-27(7-2)17-21-24(25(30)31-8-3)23-19(16-26(4)5)22(29)15-14-20(23)28(21)18-12-10-9-11-13-18/h9-15,29H,6-8,16-17H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.28988  SlogP: 4.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164455  Sterimol/B1: 2.26  Sterimol/B2: 4.66832  Sterimol/B3: 6.7072
  Sterimol/B4: 8.74518  Sterimol/L: 15.2057 
 
 Surface and Volume Properties
  Accessible surface: 666.158  Positive charged surface: 462.665  Negative charged surface: 200.145  Volume: 435.625
  Hydrophobic surface: 537.409  Hydrophilic surface: 128.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00519199
CHEMBLOCK-ZINC01422611