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CHEMDIV-ZINC02912557

 MMsINC code: MMs00889617
Type: Neutral
Formula: C21H29N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NC1CCCCCCC1)cccc2
InChI:   InChI=1/C21H29N3O2/c25-20(22-17-10-4-2-1-3-5-11-17)16-9-8-14-24(15-16)21-23-18-12-6-7-13-19(18)26-21/h6-7,12-13,16-17H,1-5,8-11,14-15H2,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -5.52705  SlogP: 4.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046487  Sterimol/B1: 3.42427  Sterimol/B2: 3.48036  Sterimol/B3: 3.80411
  Sterimol/B4: 8.35862  Sterimol/L: 18.1731 
 
 Surface and Volume Properties
  Accessible surface: 640.89  Positive charged surface: 458.165  Negative charged surface: 182.724  Volume: 359
  Hydrophobic surface: 564.134  Hydrophilic surface: 76.756
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.