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PUBCHEM-ZINC05139348

 MMsINC code: MMs03211346
Type: Neutral
Formula: C22H27N5O
SMILES:   OC(CNc1nccc2c1cc1c([nH]c3c1cncc3)c2C)CN(CC)CC
InChI:   InChI=1/C22H27N5O/c1-4-27(5-2)13-15(28)11-25-22-18-10-17-19-12-23-8-7-20(19)26-21(17)14(3)16(18)6-9-24-22/h6-10,12,15,26,28H,4-5,11,13H2,1-3H3,(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.50102  SlogP: 3.68732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350038  Sterimol/B1: 2.1602  Sterimol/B2: 5.22913  Sterimol/B3: 5.84964
  Sterimol/B4: 7.04703  Sterimol/L: 18.1204 
 
 Surface and Volume Properties
  Accessible surface: 687.291  Positive charged surface: 488.956  Negative charged surface: 174.198  Volume: 380.25
  Hydrophobic surface: 549.247  Hydrophilic surface: 138.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03211347
PUBCHEM-ZINC05139348