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CHEMBLOCK-ZINC01421414

 MMsINC code: MMs00518646
Type: Neutral
Formula: C22H25N5O
SMILES:   OCCN1CCN(CC1)C=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C
InChI:   InChI=1/C22H25N5O/c1-3-6-17-16(2)18(15-23)21-24-19-7-4-5-8-20(19)27(21)22(17)26-11-9-25(10-12-26)13-14-28/h3-5,7-8,28H,1,6,9-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.476 g/mol  logS: -4.26004  SlogP: 2.70158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111452  Sterimol/B1: 2.81437  Sterimol/B2: 2.83457  Sterimol/B3: 4.39509
  Sterimol/B4: 10.7216  Sterimol/L: 15.545 
 
 Surface and Volume Properties
  Accessible surface: 615.041  Positive charged surface: 410.588  Negative charged surface: 204.454  Volume: 373.375
  Hydrophobic surface: 426.537  Hydrophilic surface: 188.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00518647
CHEMBLOCK-ZINC01421414