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PUBCHEM-ZINC01085971

 MMsINC code: MMs02766878
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C1N2C(=NC(=C1)C(CC)C(=O)NCCc1ccccc1)CCCCC2
InChI:   InChI=1/C21H27N3O2/c1-2-17(21(26)22-13-12-16-9-5-3-6-10-16)18-15-20(25)24-14-8-4-7-11-19(24)23-18/h3,5-6,9-10,15,17H,2,4,7-8,11-14H2,1H3,(H,22,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.09633  SlogP: 3.07007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802922  Sterimol/B1: 2.30976  Sterimol/B2: 2.59872  Sterimol/B3: 5.89922
  Sterimol/B4: 7.48948  Sterimol/L: 18.7225 
 
 Surface and Volume Properties
  Accessible surface: 646.914  Positive charged surface: 439.09  Negative charged surface: 207.823  Volume: 357.25
  Hydrophobic surface: 550.022  Hydrophilic surface: 96.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.