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CHEMDIV-ZINC04909774

 MMsINC code: MMs00964099
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCN(CC)CC)cc1
InChI:   InChI=1/C23H28N4O2/c1-4-27(5-2)15-14-24-23(28)20-16-22(26-21-9-7-6-8-19(20)21)25-17-10-12-18(29-3)13-11-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.65382  SlogP: 4.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296581  Sterimol/B1: 2.23198  Sterimol/B2: 2.56654  Sterimol/B3: 5.14189
  Sterimol/B4: 9.62078  Sterimol/L: 21.2482 
 
 Surface and Volume Properties
  Accessible surface: 725.872  Positive charged surface: 504.309  Negative charged surface: 216.885  Volume: 397.5
  Hydrophobic surface: 598.217  Hydrophilic surface: 127.655
 
 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


MMs00964100
CHEMDIV-ZINC04909774