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CHEMDIV-ZINC01106025

 MMsINC code: MMs00862839
Type: Neutral
Formula: C21H27N3O2
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN(CC=C)CC=C)C
InChI:   InChI=1/C21H27N3O2/c1-4-11-23(12-5-2)14-16(25)15-24-19-9-7-6-8-17(19)18-10-13-22(3)21(26)20(18)24/h4-9,16,25H,1-2,10-15H2,3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -2.63353  SlogP: 2.57067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551949  Sterimol/B1: 1.969  Sterimol/B2: 3.32831  Sterimol/B3: 3.43982
  Sterimol/B4: 10.7316  Sterimol/L: 15.9008 
 
 Surface and Volume Properties
  Accessible surface: 627.299  Positive charged surface: 445.748  Negative charged surface: 175.504  Volume: 364.875
  Hydrophobic surface: 500.063  Hydrophilic surface: 127.236
 
 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


MMs00862840
CHEMDIV-ZINC01106025