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IBS-ZINC02295143

 MMsINC code: MMs01826092
Type: Neutral
Formula: C23H26N4O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)Nc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H26N4O3/c1-16-23(18-4-2-3-5-19(18)24-16)25-22(28)14-27-10-8-26(9-11-27)13-17-6-7-20-21(12-17)30-15-29-20/h2-7,12,24H,8-11,13-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.85788  SlogP: 3.22772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677201  Sterimol/B1: 2.51155  Sterimol/B2: 2.53222  Sterimol/B3: 5.65702
  Sterimol/B4: 7.75322  Sterimol/L: 20.5299 
 
 Surface and Volume Properties
  Accessible surface: 702.13  Positive charged surface: 497.69  Negative charged surface: 199.967  Volume: 393.375
  Hydrophobic surface: 571.78  Hydrophilic surface: 130.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01826093
IBS-ZINC02295143