MMsINC Database Search


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MMsINC code: MMs00369062

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.961 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.31828	SlogP: 3.351	Reactive groups: 0

Topological Properties
Globularity: 0.0200001	Sterimol/B1: 2.28798	Sterimol/B2: 2.42333	Sterimol/B3: 3.05892
Sterimol/B4: 9.0792	Sterimol/L: 16.2028

Surface and Volume Properties
Accessible surface: 555.573	Positive charged surface: 329.365	Negative charged surface: 226.207	Volume: 308.375
Hydrophobic surface: 446.052	Hydrophilic surface: 109.521

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.