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CHEMDIV-ZINC07003928

 MMsINC code: MMs01070222
Type: Neutral
Formula: C23H29N5O2
SMILES:   O1CCN(CC1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C23H29N5O2/c1-4-18-5-7-19(8-6-18)28-22-21(17(3)26-28)20(15-16(2)25-22)23(29)24-9-10-27-11-13-30-14-12-27/h5-8,15H,4,9-14H2,1-3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -5.31581  SlogP: 2.66171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197405  Sterimol/B1: 3.06853  Sterimol/B2: 3.56372  Sterimol/B3: 4.37667
  Sterimol/B4: 6.69923  Sterimol/L: 23.0477 
 
 Surface and Volume Properties
  Accessible surface: 729.999  Positive charged surface: 529.569  Negative charged surface: 194.784  Volume: 407
  Hydrophobic surface: 648.064  Hydrophilic surface: 81.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01070223
CHEMDIV-ZINC07003928