MMsINC Database Search


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MMsINC code: MMs03460646

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2ncc(cc2ccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)12-11-21-20(24)18-10-6-9-16-13-17(14-22-19(16)18)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0367 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.41943	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0389272	Sterimol/B1: 2.09955	Sterimol/B2: 3.42664	Sterimol/B3: 4.67144
Sterimol/B4: 8.54734	Sterimol/L: 17.6586

Surface and Volume Properties
Accessible surface: 609.32	Positive charged surface: 432.433	Negative charged surface: 165.996	Volume: 332.375
Hydrophobic surface: 508.66	Hydrophilic surface: 100.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03460645
PUBCHEM-ZINC05957869