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MMsINC code: MMs01067507

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC(C)=C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H27N3O/c1-16(2)15-22-10-12-23(13-11-22)20(24)9-5-6-17-14-21-19-8-4-3-7-18(17)19/h3-4,7-8,14,21H,1,5-6,9-13,15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4749 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -2.3956	SlogP: 1.79377	Reactive groups: 0

Topological Properties
Globularity: 0.0571663	Sterimol/B1: 3.10236	Sterimol/B2: 4.10737	Sterimol/B3: 4.89314
Sterimol/B4: 5.28415	Sterimol/L: 19.5523

Surface and Volume Properties
Accessible surface: 640.156	Positive charged surface: 452.507	Negative charged surface: 182.649	Volume: 351
Hydrophobic surface: 508.389	Hydrophilic surface: 131.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01067506
CHEMDIV-ZINC06945851