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PUBCHEM-ZINC05962956

 MMsINC code: MMs03463282
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCN(CC1)c1ncccc1CNC(C)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C22H27N5O/c1-16(2)24-15-18-7-5-9-23-21(18)26-10-12-27(13-11-26)22(28)20-14-17-6-3-4-8-19(17)25-20/h3-9,14,16,24-25H,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.18647  SlogP: 3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104767  Sterimol/B1: 2.72658  Sterimol/B2: 4.07313  Sterimol/B3: 4.37127
  Sterimol/B4: 8.82254  Sterimol/L: 16.9078 
 
 Surface and Volume Properties
  Accessible surface: 659.84  Positive charged surface: 445.945  Negative charged surface: 208.417  Volume: 380
  Hydrophobic surface: 539.964  Hydrophilic surface: 119.876
 
 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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Ions/Tautomers related molecules


MMs03463283
PUBCHEM-ZINC05962956