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NCID-ZINC01650886

 MMsINC code: MMs02290478
Type: Tautomer
Formula: C22H27N5
SMILES:   [nH]1c2c(c3c1cccc3)cc1c(cnnc1NCCCN(CC)CC)c2C
InChI:   InChI=1/C22H27N5/c1-4-27(5-2)12-8-11-23-22-18-13-17-16-9-6-7-10-20(16)25-21(17)15(3)19(18)14-24-26-22/h6-7,9-10,13-14,25H,4-5,8,11-12H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.493 g/mol  logS: -5.15629  SlogP: 4.71652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315371  Sterimol/B1: 2.52572  Sterimol/B2: 4.05649  Sterimol/B3: 4.93677
  Sterimol/B4: 8.4278  Sterimol/L: 18.0374 
 
 Surface and Volume Properties
  Accessible surface: 674.409  Positive charged surface: 437.02  Negative charged surface: 214.401  Volume: 373.625
  Hydrophobic surface: 558.207  Hydrophilic surface: 116.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02290477
NCID-ZINC01650886