MMsINC Database Search


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MMsINC code: MMs01059860

Type: Neutral
Formula: C₂₂H₃₃N₃O

SMILES:

O=C(NCCCN1CCCCC1CC)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H33N3O/c1-5-19-9-6-7-13-25(19)14-8-12-23-22(26)18-10-11-21-20(15-18)16(2)17(3)24(21)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6086 kcal/mol

Physical Properties
Molecular Weight: 355.526 g/mol	logS: -3.57157	SlogP: 4.53874	Reactive groups: 0

Topological Properties
Globularity: 0.0221803	Sterimol/B1: 2.40317	Sterimol/B2: 2.49066	Sterimol/B3: 4.46854
Sterimol/B4: 6.96995	Sterimol/L: 20.2263

Surface and Volume Properties
Accessible surface: 691.862	Positive charged surface: 500.553	Negative charged surface: 184.807	Volume: 380.75
Hydrophobic surface: 618.469	Hydrophilic surface: 73.393

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

MMs01059861
CHEMDIV-ZINC06911013