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CHEMDIV-ZINC03025472

 MMsINC code: MMs00904297
Type: Neutral
Formula: C21H24N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1)C
InChI:   InChI=1/C21H24N4O2/c1-16-3-2-4-18(13-16)25-15-23-19-14-17(5-6-20(19)25)21(26)22-7-8-24-9-11-27-12-10-24/h2-6,13-15H,7-12H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.33187  SlogP: 2.39592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293254  Sterimol/B1: 2.43394  Sterimol/B2: 3.62922  Sterimol/B3: 4.98443
  Sterimol/B4: 5.76693  Sterimol/L: 20.7822 
 
 Surface and Volume Properties
  Accessible surface: 663.997  Positive charged surface: 465.06  Negative charged surface: 198.938  Volume: 359.5
  Hydrophobic surface: 576.082  Hydrophilic surface: 87.915
 
 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


MMs00904298
CHEMDIV-ZINC03025472