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CHEMBLOCK-ZINC04721766

 MMsINC code: MMs00573468
Type: Neutral
Formula: C20H26N4O2
SMILES:   OC1CCC2C(CC3N(C2)Cc2c([nH]c4c2cccc4)C3)C1C(=O)NN
InChI:   InChI=1/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/t11-,12+,14+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -2.7511  SlogP: 1.55787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793958  Sterimol/B1: 3.17311  Sterimol/B2: 4.0188  Sterimol/B3: 4.37809
  Sterimol/B4: 5.25659  Sterimol/L: 17.5673 
 
 Surface and Volume Properties
  Accessible surface: 584.67  Positive charged surface: 422.649  Negative charged surface: 156.178  Volume: 337.375
  Hydrophobic surface: 403.742  Hydrophilic surface: 180.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00573469
CHEMBLOCK-ZINC04721766