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CHEMDIV-ZINC04909949

 MMsINC code: MMs00964155
Type: Neutral
Formula: C23H26N4O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCN2CCCC2)cc1
InChI:   InChI=1/C23H26N4O2/c1-29-18-10-8-17(9-11-18)25-22-16-20(19-6-2-3-7-21(19)26-22)23(28)24-12-15-27-13-4-5-14-27/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.55178  SlogP: 3.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189057  Sterimol/B1: 2.4345  Sterimol/B2: 3.09336  Sterimol/B3: 3.29139
  Sterimol/B4: 9.98275  Sterimol/L: 21.3287 
 
 Surface and Volume Properties
  Accessible surface: 704.951  Positive charged surface: 504.209  Negative charged surface: 195.333  Volume: 387.75
  Hydrophobic surface: 619.662  Hydrophilic surface: 85.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00964156
CHEMDIV-ZINC04909949