MMsINC Database Search


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MMsINC code: MMs03385853

Type: Neutral
Formula: C₁₉H₂₀N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(N(Cc2ccccc2)C(=O)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-14(23)22(12-15-5-3-2-4-6-15)16-7-8-18-17(11-16)20-19-13-24-10-9-21(18)19/h2-8,11H,9-10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.951 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -3.64242	SlogP: 3.3379	Reactive groups: 0

Topological Properties
Globularity: 0.112409	Sterimol/B1: 2.43755	Sterimol/B2: 2.57112	Sterimol/B3: 5.5248
Sterimol/B4: 8.02387	Sterimol/L: 15.6254

Surface and Volume Properties
Accessible surface: 559.798	Positive charged surface: 403.832	Negative charged surface: 155.966	Volume: 316.25
Hydrophobic surface: 442.052	Hydrophilic surface: 117.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.