MMsINC Database Search


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MMsINC code: MMs00855047

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NC(C)C)C

InChI:

InChI=1/C19H19N3O2/c1-12(2)20-18(23)14-10-8-13(9-11-14)17-15-6-4-5-7-16(15)19(24)22(3)21-17/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.723 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.65391	SlogP: 2.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0283976	Sterimol/B1: 3.20052	Sterimol/B2: 3.33465	Sterimol/B3: 4.1741
Sterimol/B4: 6.50679	Sterimol/L: 16.8537

Surface and Volume Properties
Accessible surface: 590.566	Positive charged surface: 376.193	Negative charged surface: 214.372	Volume: 312.5
Hydrophobic surface: 463.376	Hydrophilic surface: 127.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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.