MMsINC Database Search


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MMsINC code: MMs00339125

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(\CCCCC)/c1ccccc1

InChI:

InChI=1/C19H23N3O/c1-2-3-6-15-18(16-11-7-4-8-12-16)21-22-19(23)20-17-13-9-5-10-14-17/h4-5,7-14H,2-3,6,15H2,1H3,(H2,20,22,23)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4096 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.48892	SlogP: 4.7927	Reactive groups: 0

Topological Properties
Globularity: 0.0317009	Sterimol/B1: 2.19474	Sterimol/B2: 2.67847	Sterimol/B3: 3.30423
Sterimol/B4: 10.9899	Sterimol/L: 16.972

Surface and Volume Properties
Accessible surface: 628.932	Positive charged surface: 377.238	Negative charged surface: 251.694	Volume: 325.125
Hydrophobic surface: 536.978	Hydrophilic surface: 91.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.