MMsINC Database Search


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MMsINC code: MMs01808847

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

o1nc(nc1CCCC(=O)Nc1ccc(cc1)C(=O)N)-c1ccccc1

InChI:

InChI=1/C19H18N4O3/c20-18(25)13-9-11-15(12-10-13)21-16(24)7-4-8-17-22-19(23-26-17)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H2,20,25)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9971 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -5.551	SlogP: 2.79687	Reactive groups: 0

Topological Properties
Globularity: 0.0271866	Sterimol/B1: 2.96875	Sterimol/B2: 3.41117	Sterimol/B3: 3.90244
Sterimol/B4: 6.92453	Sterimol/L: 20.698

Surface and Volume Properties
Accessible surface: 637.825	Positive charged surface: 375.96	Negative charged surface: 261.865	Volume: 328.125
Hydrophobic surface: 444.015	Hydrophilic surface: 193.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.