MMsINC Database Search


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MMsINC code: MMs01738032

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)C(CC)C

InChI:

InChI=1/C19H23N3O2/c1-4-11(2)21-10-17(23)22-12(3)18-14(9-16(22)19(21)24)13-7-5-6-8-15(13)20-18/h5-8,11-12,16,20H,4,9-10H2,1-3H3/t11-,12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9868 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.45053	SlogP: 2.71837	Reactive groups: 0

Topological Properties
Globularity: 0.0758054	Sterimol/B1: 2.34247	Sterimol/B2: 2.80898	Sterimol/B3: 4.58525
Sterimol/B4: 7.8471	Sterimol/L: 15.9656

Surface and Volume Properties
Accessible surface: 557.086	Positive charged surface: 346.501	Negative charged surface: 204.537	Volume: 321.625
Hydrophobic surface: 411.168	Hydrophilic surface: 145.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.