MMsINC Database Search


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MMsINC code: MMs01877043

Type: Ionized
Formula: C₂₁H₂₄N₃O₄+

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ncccc1

InChI:

InChI=1/C21H23N3O4/c1-23(2)11-12-24-18(16-9-4-5-10-22-16)17(20(26)21(24)27)19(25)14-7-6-8-15(13-14)28-3/h4-10,13,18,26H,11-12H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7951 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -2.68126	SlogP: 0.9085	Reactive groups: 1

Topological Properties
Globularity: 0.0893193	Sterimol/B1: 3.04024	Sterimol/B2: 5.02727	Sterimol/B3: 5.07647
Sterimol/B4: 6.12483	Sterimol/L: 17.5272

Surface and Volume Properties
Accessible surface: 640.38	Positive charged surface: 478.553	Negative charged surface: 161.827	Volume: 372
Hydrophobic surface: 473.768	Hydrophilic surface: 166.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01877039
IBS-ZINC04041733