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PUBCHEM-ZINC06412308

 MMsINC code: MMs03715512
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCN(CC1)c1ncccc1NC(CC)C)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C22H27N5O/c1-3-16(2)24-19-9-6-10-23-21(19)26-11-13-27(14-12-26)22(28)20-15-17-7-4-5-8-18(17)25-20/h4-10,15-16,24-25H,3,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.4442  SlogP: 3.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932789  Sterimol/B1: 2.48854  Sterimol/B2: 4.10273  Sterimol/B3: 4.49127
  Sterimol/B4: 8.52857  Sterimol/L: 18.2676 
 
 Surface and Volume Properties
  Accessible surface: 668.128  Positive charged surface: 455.341  Negative charged surface: 206.817  Volume: 377.625
  Hydrophobic surface: 560.214  Hydrophilic surface: 107.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.