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CHEMBRIDGE-ZINC04196835

 MMsINC code: MMs00765954
Type: Tautomer
Formula: C24H23N5
SMILES:   n1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H23N5/c1-18-9-11-19(12-10-18)23-20-6-2-3-7-21(20)24(27-26-23)29-16-14-28(15-17-29)22-8-4-5-13-25-22/h2-13H,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -6.02892  SlogP: 4.32682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394828  Sterimol/B1: 3.00072  Sterimol/B2: 3.46635  Sterimol/B3: 3.76084
  Sterimol/B4: 7.27136  Sterimol/L: 21.1017 
 
 Surface and Volume Properties
  Accessible surface: 667.431  Positive charged surface: 427.28  Negative charged surface: 227.484  Volume: 378.25
  Hydrophobic surface: 601.502  Hydrophilic surface: 65.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00765953
CHEMBRIDGE-ZINC04196835