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CHEMDIV-ZINC00207638

 MMsINC code: MMs00839854
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CCC(CC1)C
InChI:   InChI=1/C20H27N3O/c1-4-17-15(3)20(16-7-5-6-8-18(16)21-17)22-19(24)13-23-11-9-14(2)10-12-23/h5-8,14H,4,9-13H2,1-3H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -4.0184  SlogP: 3.77599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873776  Sterimol/B1: 2.46068  Sterimol/B2: 3.75231  Sterimol/B3: 3.78524
  Sterimol/B4: 9.22759  Sterimol/L: 16.274 
 
 Surface and Volume Properties
  Accessible surface: 611.407  Positive charged surface: 436.694  Negative charged surface: 169.787  Volume: 339.75
  Hydrophobic surface: 526.213  Hydrophilic surface: 85.194
 
 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


MMs00839855
CHEMDIV-ZINC00207638