MMsINC Database Search


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MMsINC code: MMs03883960

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

o1c(ccc1C[NH2+]Cc1ncccc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H20N2O3/c1-2-24-20(23)16-8-6-15(7-9-16)19-11-10-18(25-19)14-21-13-17-5-3-4-12-22-17/h3-12,21H,2,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5919 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -4.61936	SlogP: 3.3147	Reactive groups: 0

Topological Properties
Globularity: 0.051016	Sterimol/B1: 3.58872	Sterimol/B2: 4.02986	Sterimol/B3: 4.22619
Sterimol/B4: 6.92321	Sterimol/L: 19.8478

Surface and Volume Properties
Accessible surface: 656.684	Positive charged surface: 442.439	Negative charged surface: 214.244	Volume: 339.625
Hydrophobic surface: 562.075	Hydrophilic surface: 94.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03883959
PUBCHEM-ZINC06870157