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CHEMDIV-ZINC06932767

 MMsINC code: MMs01064115
Type: Tautomer
Formula: C21H26N6
SMILES:   n1cnc2n3CCCCCc3nc2c1NCCN1CCc2c(C1)cccc2
InChI:   InChI=1/C21H26N6/c1-2-8-18-25-19-20(23-15-24-21(19)27(18)11-5-1)22-10-13-26-12-9-16-6-3-4-7-17(16)14-26/h3-4,6-7,15H,1-2,5,8-14H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -3.94433  SlogP: 3.55564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249678  Sterimol/B1: 3.08641  Sterimol/B2: 3.47147  Sterimol/B3: 4.11292
  Sterimol/B4: 5.38981  Sterimol/L: 20.573 
 
 Surface and Volume Properties
  Accessible surface: 657.462  Positive charged surface: 507.425  Negative charged surface: 150.037  Volume: 359.75
  Hydrophobic surface: 554.544  Hydrophilic surface: 102.918
 
 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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Parent related molecule:


MMs01064114
CHEMDIV-ZINC06932767