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CHEMDIV-ZINC04669226

 MMsINC code: MMs00940775
Type: Neutral
Formula: C21H32N4O
SMILES:   O=C(NCCCN1CCN(CC1)CC)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C21H32N4O/c1-3-24-13-15-25(16-14-24)12-6-11-22-21(26)10-9-18-17-23(2)20-8-5-4-7-19(18)20/h4-5,7-8,17H,3,6,9-16H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -2.13191  SlogP: 2.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03667  Sterimol/B1: 2.77143  Sterimol/B2: 3.97757  Sterimol/B3: 4.01352
  Sterimol/B4: 6.49557  Sterimol/L: 21.3759 
 
 Surface and Volume Properties
  Accessible surface: 702.051  Positive charged surface: 551.802  Negative charged surface: 145.622  Volume: 380.375
  Hydrophobic surface: 612.277  Hydrophilic surface: 89.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00940776
CHEMDIV-ZINC04669226