MMsINC Database Search


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MMsINC code: MMs01379969

Type: Ionized
Formula: C₁₉H₂₄N₃O+

SMILES:

O=C(C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H23N3O/c1-15-6-7-17(16(2)13-15)18(23)14-21-9-11-22(12-10-21)19-5-3-4-8-20-19/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9418 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.43484	SlogP: 1.28624	Reactive groups: 0

Topological Properties
Globularity: 0.0509954	Sterimol/B1: 2.23456	Sterimol/B2: 3.48257	Sterimol/B3: 5.05109
Sterimol/B4: 5.14478	Sterimol/L: 18.9858

Surface and Volume Properties
Accessible surface: 598.65	Positive charged surface: 428.693	Negative charged surface: 169.957	Volume: 328
Hydrophobic surface: 531.236	Hydrophilic surface: 67.414

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:

MMs01379968
ENAMINE-ZINC03336226