MMsINC Database Search


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MMsINC code: MMs01359070

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H22N2O3/c1-13-7-9-21(10-8-13)18(22)12-24-19(23)16-11-14(2)20-17-6-4-3-5-15(16)17/h3-6,11,13H,7-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3272 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.00449	SlogP: 2.95852	Reactive groups: 0

Topological Properties
Globularity: 0.0258729	Sterimol/B1: 1.969	Sterimol/B2: 3.26622	Sterimol/B3: 3.68774
Sterimol/B4: 8.91869	Sterimol/L: 18.1555

Surface and Volume Properties
Accessible surface: 596.87	Positive charged surface: 403.16	Negative charged surface: 188.668	Volume: 321.25
Hydrophobic surface: 496.924	Hydrophilic surface: 99.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.