MMsINC Database Search


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MMsINC code: MMs01894690

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

O=C1N(CCC[NH+]2CCNCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H21N3O2/c23-18-15-6-1-4-14-5-2-7-16(17(14)15)19(24)22(18)11-3-10-21-12-8-20-9-13-21/h1-2,4-7,20H,3,8-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8833 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -3.80366	SlogP: 0.314	Reactive groups: 0

Topological Properties
Globularity: 0.0648575	Sterimol/B1: 2.452	Sterimol/B2: 3.84378	Sterimol/B3: 3.99588
Sterimol/B4: 7.37417	Sterimol/L: 16.7278

Surface and Volume Properties
Accessible surface: 573.068	Positive charged surface: 401.946	Negative charged surface: 160.05	Volume: 319.75
Hydrophobic surface: 458.406	Hydrophilic surface: 114.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01894689
IBS-ZINC04808172