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MMsINC code: MMs01944106

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(O)c2C[NH2+]Cc1cccnc1

InChI:

InChI=1/C20H20N2O3/c23-18-8-7-15-14-5-1-2-6-16(14)20(24)25-19(15)17(18)12-22-11-13-4-3-9-21-10-13/h3-4,7-10,22-23H,1-2,5-6,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1921 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.91067	SlogP: 2.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0440052	Sterimol/B1: 2.45997	Sterimol/B2: 4.2809	Sterimol/B3: 5.08463
Sterimol/B4: 5.81819	Sterimol/L: 18.4991

Surface and Volume Properties
Accessible surface: 594.316	Positive charged surface: 432.206	Negative charged surface: 162.109	Volume: 326.125
Hydrophobic surface: 468.915	Hydrophilic surface: 125.401

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:

MMs01944105
IBS-ZINC05352956