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CHEMBLOCK-ZINC04524165

 MMsINC code: MMs00554964
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(N1CCN(CC1)C)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H25N5O2/c1-17-8-10-18(11-9-17)22(29)25-21-20(23(30)27-14-12-26(2)13-15-27)16-24-28(21)19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.38083  SlogP: 2.82062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785529  Sterimol/B1: 2.41067  Sterimol/B2: 3.63129  Sterimol/B3: 4.24367
  Sterimol/B4: 11.2401  Sterimol/L: 16.3636 
 
 Surface and Volume Properties
  Accessible surface: 677.549  Positive charged surface: 467.691  Negative charged surface: 209.859  Volume: 391.625
  Hydrophobic surface: 613.805  Hydrophilic surface: 63.744
 
 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


MMs00554965
CHEMBLOCK-ZINC04524165