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PUBCHEM-ZINC04685924

 MMsINC code: MMs03156324
Type: Neutral
Formula: C21H29N3O2
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C21H29N3O2/c1-14-6-5-8-17(15(14)2)22-20(25)16-10-12-24(13-11-16)21-23-18-7-3-4-9-19(18)26-21/h3-4,7,9,14-17H,5-6,8,10-13H2,1-2H3,(H,22,25)/t14-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -5.2136  SlogP: 3.9851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303962  Sterimol/B1: 2.03107  Sterimol/B2: 3.75028  Sterimol/B3: 4.71024
  Sterimol/B4: 5.03181  Sterimol/L: 20.1422 
 
 Surface and Volume Properties
  Accessible surface: 633.71  Positive charged surface: 450.991  Negative charged surface: 182.719  Volume: 359.25
  Hydrophobic surface: 519.397  Hydrophilic surface: 114.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.