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MMsINC code: MMs02428241

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCC[NH+](C)C)cc(C)c2N

InChI:

InChI=1/C20H23N3O2/c1-12-11-15(22-9-6-10-23(2)3)16-17(18(12)21)20(25)14-8-5-4-7-13(14)19(16)24/h4-5,7-8,11,22H,6,9-10,21H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1175 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -3.63808	SlogP: 1.29912	Reactive groups: 0

Topological Properties
Globularity: 0.0196563	Sterimol/B1: 1.969	Sterimol/B2: 3.06107	Sterimol/B3: 3.2415
Sterimol/B4: 11.195	Sterimol/L: 16.9537

Surface and Volume Properties
Accessible surface: 612.846	Positive charged surface: 457.237	Negative charged surface: 155.609	Volume: 341.125
Hydrophobic surface: 452.508	Hydrophilic surface: 160.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02428240
NCID-ZINC05013100