MMsINC Database Search


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MMsINC code: MMs00334630

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(NC(=O)C(CC)CC)cc1

InChI:

InChI=1/C19H23N3O2/c1-4-14(5-2)18(23)21-16-11-9-15(10-12-16)19(24)22-17-8-6-7-13(3)20-17/h6-12,14H,4-5H2,1-3H3,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8888 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.36481	SlogP: 4.01702	Reactive groups: 0

Topological Properties
Globularity: 0.0299601	Sterimol/B1: 3.10907	Sterimol/B2: 3.2873	Sterimol/B3: 3.8484
Sterimol/B4: 5.48289	Sterimol/L: 19.195

Surface and Volume Properties
Accessible surface: 620.582	Positive charged surface: 389.213	Negative charged surface: 231.369	Volume: 328.625
Hydrophobic surface: 495.858	Hydrophilic surface: 124.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.