MMsINC Database Search


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MMsINC code: MMs02746570

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C1N(N=C(C)C1C1CC(=O)N(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c1-13-18(20(26)23(21-13)15-10-6-3-7-11-15)16-12-17(24)22(19(16)25)14-8-4-2-5-9-14/h2-11,16,18H,12H2,1H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.833 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -3.99669	SlogP: 2.605	Reactive groups: 0

Topological Properties
Globularity: 0.0459494	Sterimol/B1: 2.08876	Sterimol/B2: 2.98328	Sterimol/B3: 4.04193
Sterimol/B4: 8.81255	Sterimol/L: 17.1675

Surface and Volume Properties
Accessible surface: 583.648	Positive charged surface: 318.025	Negative charged surface: 265.623	Volume: 323.25
Hydrophobic surface: 486.23	Hydrophilic surface: 97.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.