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CHEMDIV-ZINC06859866

 MMsINC code: MMs01048188
Type: Neutral
Formula: C17H26N4O2
SMILES:   o1nc(c2c1cccc2)CNC(=O)NCCN(CCC)CCC
InChI:   InChI=1/C17H26N4O2/c1-3-10-21(11-4-2)12-9-18-17(22)19-13-15-14-7-5-6-8-16(14)23-20-15/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.421 g/mol  logS: -2.97403  SlogP: 3.0154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355257  Sterimol/B1: 2.41218  Sterimol/B2: 3.30001  Sterimol/B3: 3.67753
  Sterimol/B4: 8.66084  Sterimol/L: 18.5486 
 
 Surface and Volume Properties
  Accessible surface: 642.875  Positive charged surface: 436.903  Negative charged surface: 201.11  Volume: 326.625
  Hydrophobic surface: 495.077  Hydrophilic surface: 147.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01048189
CHEMDIV-ZINC06859866