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CHEMBLOCK-ZINC04575543

 MMsINC code: MMs00557900
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N\C(=C/c1cccnc1)\C(=O)NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C21H26N4O2/c1-3-25(4-2)14-13-23-21(27)19(15-17-9-8-12-22-16-17)24-20(26)18-10-6-5-7-11-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,23,27)(H,24,26)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.33702  SlogP: 2.3105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606468  Sterimol/B1: 2.48879  Sterimol/B2: 2.89161  Sterimol/B3: 4.32791
  Sterimol/B4: 10.8612  Sterimol/L: 17.2234 
 
 Surface and Volume Properties
  Accessible surface: 668.898  Positive charged surface: 455.497  Negative charged surface: 213.401  Volume: 371.375
  Hydrophobic surface: 552.727  Hydrophilic surface: 116.171
 
 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


MMs00557901
CHEMBLOCK-ZINC04575543