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CHEMDIV-ZINC06911013

MMsINC code: MMs01059861

Type: Ionized
Formula: C₂₂H₃₄N₃O+

SMILES:

O=C(NCCC[NH+]1CCCCC1CC)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)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.278 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.534 g/mol	logS: -3.54718	SlogP: 3.12164	Reactive groups: 0

Topological Properties
Globularity: 0.0605184	Sterimol/B1: 2.55258	Sterimol/B2: 3.89655	Sterimol/B3: 5.19597
Sterimol/B4: 6.65846	Sterimol/L: 20.4137

Surface and Volume Properties
Accessible surface: 692.88	Positive charged surface: 522.162	Negative charged surface: 165.444	Volume: 392
Hydrophobic surface: 609.698	Hydrophilic surface: 83.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01059860
CHEMDIV-ZINC06911013