MMsINC Database Search


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MMsINC code: MMs01941266

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C19H16N4O2/c1-25-13-7-6-12-10-16(20-15(12)11-13)18(24)23-9-8-22-17-5-3-2-4-14(17)21-19(22)23/h2-7,10-11,20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4392 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.80637	SlogP: 3.453	Reactive groups: 0

Topological Properties
Globularity: 0.0611028	Sterimol/B1: 3.51734	Sterimol/B2: 4.23679	Sterimol/B3: 4.98207
Sterimol/B4: 7.07455	Sterimol/L: 15.5599

Surface and Volume Properties
Accessible surface: 577.012	Positive charged surface: 381.553	Negative charged surface: 191.619	Volume: 309.625
Hydrophobic surface: 487.808	Hydrophilic surface: 89.204

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.