MMsINC Database Search


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MMsINC code: MMs00318666

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1N1CCCCC1

InChI:

InChI=1/C19H23N3O/c23-19(21-13-11-16-8-3-1-4-9-16)17-10-7-12-20-18(17)22-14-5-2-6-15-22/h1,3-4,7-10,12H,2,5-6,11,13-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.694 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.09506	SlogP: 3.04437	Reactive groups: 0

Topological Properties
Globularity: 0.0749768	Sterimol/B1: 3.59984	Sterimol/B2: 3.69693	Sterimol/B3: 3.83257
Sterimol/B4: 7.84063	Sterimol/L: 16.0865

Surface and Volume Properties
Accessible surface: 592.854	Positive charged surface: 425.693	Negative charged surface: 167.16	Volume: 320.75
Hydrophobic surface: 553.187	Hydrophilic surface: 39.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.