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NIH-ZINC04103495

 MMsINC code: MMs02532022
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(N1CCCCCC1)CN1CCC(CC1)c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H30N4O/c1-16-6-7-18-19(14-16)23-21(22-18)17-8-12-24(13-9-17)15-20(26)25-10-4-2-3-5-11-25/h6-7,14,17H,2-5,8-13,15H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.49268  SlogP: 3.45332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384238  Sterimol/B1: 2.87567  Sterimol/B2: 2.95663  Sterimol/B3: 4.06284
  Sterimol/B4: 5.93185  Sterimol/L: 19.7127 
 
 Surface and Volume Properties
  Accessible surface: 645.176  Positive charged surface: 480.535  Negative charged surface: 164.641  Volume: 364.625
  Hydrophobic surface: 585.512  Hydrophilic surface: 59.664
 
 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


MMs02532023
NIH-ZINC04103495