MMsINC Database Search


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MMsINC code: MMs00852770

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C19H18N2O3/c1-21-12-13(14-7-4-6-10-17(14)21)11-18(22)20-16-9-5-3-8-15(16)19(23)24-2/h3-10,12H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6665 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.98198	SlogP: 3.50527	Reactive groups: 0

Topological Properties
Globularity: 0.0902232	Sterimol/B1: 2.45497	Sterimol/B2: 2.58986	Sterimol/B3: 5.79287
Sterimol/B4: 7.25038	Sterimol/L: 16.4008

Surface and Volume Properties
Accessible surface: 587.422	Positive charged surface: 397.664	Negative charged surface: 186.396	Volume: 313.25
Hydrophobic surface: 518.036	Hydrophilic surface: 69.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.