MMsINC Database Search


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MMsINC code: MMs01962928

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c(nc1)-c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H19N3O/c24-19(12-11-16-7-3-1-4-8-16)21-14-13-18-15-22-20(23-18)17-9-5-2-6-10-17/h1-12,15H,13-14H2,(H,21,24)(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3471 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.309	SlogP: 3.44877	Reactive groups: 0

Topological Properties
Globularity: 0.0330276	Sterimol/B1: 3.21529	Sterimol/B2: 3.90582	Sterimol/B3: 4.10872
Sterimol/B4: 4.86083	Sterimol/L: 21.8023

Surface and Volume Properties
Accessible surface: 631.679	Positive charged surface: 377.501	Negative charged surface: 254.178	Volume: 323.25
Hydrophobic surface: 549.844	Hydrophilic surface: 81.835

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.