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COMGENEX-ZINC06710451

 MMsINC code: MMs01190933
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1n(c2c(c1)cc(N)cc2)Cc1ccccc1
InChI:   InChI=1/C22H26N4O2/c23-19-6-7-20-18(14-19)15-21(26(20)16-17-4-2-1-3-5-17)22(27)24-8-9-25-10-12-28-13-11-25/h1-7,14-15H,8-13,16,23H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -3.54599  SlogP: 2.6002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491618  Sterimol/B1: 2.36821  Sterimol/B2: 2.42688  Sterimol/B3: 4.78254
  Sterimol/B4: 8.53051  Sterimol/L: 18.4366 
 
 Surface and Volume Properties
  Accessible surface: 639.221  Positive charged surface: 440.597  Negative charged surface: 192.784  Volume: 371.625
  Hydrophobic surface: 513.076  Hydrophilic surface: 126.145
 
 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


MMs01190934
COMGENEX-ZINC06710451