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PUBCHEM-ZINC06488700

 MMsINC code: MMs03763450
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C21H29N3O/c1-15(2)7-5-8-16(3)11-12-23-14-18-9-6-10-19-20(18)24(13-17(23)4)21(25)22-19/h6-7,9-11,17H,5,8,12-14H2,1-4H3,(H,22,25)/b16-11+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -4.85895  SlogP: 5.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700072  Sterimol/B1: 2.449  Sterimol/B2: 2.7737  Sterimol/B3: 4.42084
  Sterimol/B4: 9.25033  Sterimol/L: 16.8913 
 
 Surface and Volume Properties
  Accessible surface: 610.463  Positive charged surface: 413.565  Negative charged surface: 196.898  Volume: 355.375
  Hydrophobic surface: 485.397  Hydrophilic surface: 125.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03763451
PUBCHEM-ZINC06488700