MMsINC Database Search


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MMsINC code: MMs00292150

Type: Ionized
Formula: C₁₉H₂₀N₃O₃+

SMILES:

O=C1N(CC(=O)N2CC[NH+](CC2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H19N3O3/c1-20-8-10-21(11-9-20)16(23)12-22-18(24)14-6-2-4-13-5-3-7-15(17(13)14)19(22)25/h2-7H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5825 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -3.90153	SlogP: -0.2073	Reactive groups: 0

Topological Properties
Globularity: 0.054419	Sterimol/B1: 3.56956	Sterimol/B2: 3.6735	Sterimol/B3: 4.25751
Sterimol/B4: 5.75086	Sterimol/L: 17.0424

Surface and Volume Properties
Accessible surface: 573.3	Positive charged surface: 393.129	Negative charged surface: 169.794	Volume: 322.75
Hydrophobic surface: 434.542	Hydrophilic surface: 138.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00292149
ASINEX-ZINC03893602