MMsINC Database Search


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MMsINC code: MMs00844855

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O3/c1-13-6-4-7-14(12-13)20-17(22)10-5-11-21-18(23)15-8-2-3-9-16(15)19(21)24/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8881 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.48877	SlogP: 3.00992	Reactive groups: 0

Topological Properties
Globularity: 0.0461201	Sterimol/B1: 3.26068	Sterimol/B2: 3.80418	Sterimol/B3: 4.94103
Sterimol/B4: 4.97984	Sterimol/L: 19.2042

Surface and Volume Properties
Accessible surface: 588.484	Positive charged surface: 351.796	Negative charged surface: 236.687	Volume: 311.25
Hydrophobic surface: 471.806	Hydrophilic surface: 116.678

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.