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CHEMSTAR-ZINC04043566

 MMsINC code: MMs01089004
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(Nc1c2c(nc(CCC)c1CC)cccc2)CNC(C)(C)C
InChI:   InChI=1/C20H29N3O/c1-6-10-16-14(7-2)19(15-11-8-9-12-17(15)22-16)23-18(24)13-21-20(3,4)5/h8-9,11-12,21H,6-7,10,13H2,1-5H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.63015  SlogP: 4.07624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607837  Sterimol/B1: 2.2346  Sterimol/B2: 2.94885  Sterimol/B3: 4.10752
  Sterimol/B4: 10.3185  Sterimol/L: 15.6237 
 
 Surface and Volume Properties
  Accessible surface: 615.316  Positive charged surface: 406.55  Negative charged surface: 203.603  Volume: 348.625
  Hydrophobic surface: 471.509  Hydrophilic surface: 143.807
 
 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


MMs01089005
CHEMSTAR-ZINC04043566