MMsINC Database Search


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MMsINC code: MMs03159512

Type: Neutral
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O(C)c1cc(ccc1)-c1n(C)c([n+](c1)CC(=O)c1ccc(cc1)C)N

InChI:

InChI=1/C20H21N3O2/c1-14-7-9-15(10-8-14)19(24)13-23-12-18(22(2)20(23)21)16-5-4-6-17(11-16)25-3/h4-12,21H,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9206 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.09408	SlogP: 3.38732	Reactive groups: 0

Topological Properties
Globularity: 0.0475773	Sterimol/B1: 3.58628	Sterimol/B2: 3.71131	Sterimol/B3: 3.91707
Sterimol/B4: 5.92542	Sterimol/L: 19.9919

Surface and Volume Properties
Accessible surface: 618.179	Positive charged surface: 431.296	Negative charged surface: 186.883	Volume: 338.625
Hydrophobic surface: 486.28	Hydrophilic surface: 131.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.