MMsINC Database Search


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MMsINC code: MMs00078291

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C[NH+]1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H21N3O/c24-20-17-11-5-6-12-18(17)21-19(15-22-13-7-2-8-14-22)23(20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3805 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.53697	SlogP: 2.4458	Reactive groups: 0

Topological Properties
Globularity: 0.144757	Sterimol/B1: 2.49911	Sterimol/B2: 3.62865	Sterimol/B3: 4.00362
Sterimol/B4: 11.4087	Sterimol/L: 12.654

Surface and Volume Properties
Accessible surface: 573.332	Positive charged surface: 387.495	Negative charged surface: 185.837	Volume: 325.125
Hydrophobic surface: 524.172	Hydrophilic surface: 49.16

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:

MMs00078290
ASINEX-ZINC00121046