MMsINC Database Search


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MMsINC code: MMs01861659

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)c1cccnc1)CCC

InChI:

InChI=1/C19H19N3O2/c1-2-10-22(19(24)14-6-5-9-20-12-14)13-15-11-18(23)21-17-8-4-3-7-16(15)17/h3-9,11-12H,2,10,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9482 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.3301	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.149473	Sterimol/B1: 2.04471	Sterimol/B2: 3.43187	Sterimol/B3: 4.72567
Sterimol/B4: 8.79473	Sterimol/L: 14.3157

Surface and Volume Properties
Accessible surface: 539.978	Positive charged surface: 339.343	Negative charged surface: 200.634	Volume: 312
Hydrophobic surface: 398.678	Hydrophilic surface: 141.3

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.