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MMsINC code: MMs02203264

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O=C1c2c(cccc2NC(=O)C[NH+](CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c1-3-22(4-2)12-17(23)21-16-11-7-10-15-18(16)20(25)14-9-6-5-8-13(14)19(15)24/h5-11H,3-4,12H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3487 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.61501	SlogP: 1.3252	Reactive groups: 0

Topological Properties
Globularity: 0.0470232	Sterimol/B1: 2.56042	Sterimol/B2: 4.14847	Sterimol/B3: 5.46206
Sterimol/B4: 7.66012	Sterimol/L: 17.202

Surface and Volume Properties
Accessible surface: 598.785	Positive charged surface: 374.407	Negative charged surface: 224.378	Volume: 331.875
Hydrophobic surface: 449.706	Hydrophilic surface: 149.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02203263
NANOSIN-ZINC03896928