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MMsINC code: MMs03203444

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC)ccc2NCCC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2242 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -3.55319	SlogP: 1.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0185418	Sterimol/B1: 1.98109	Sterimol/B2: 3.08486	Sterimol/B3: 3.22176
Sterimol/B4: 11.0984	Sterimol/L: 16.8937

Surface and Volume Properties
Accessible surface: 630.274	Positive charged surface: 489.135	Negative charged surface: 141.139	Volume: 342.625
Hydrophobic surface: 501.751	Hydrophilic surface: 128.523

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:

MMs03203443
PUBCHEM-ZINC05115514