MMsINC Database Search


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MMsINC code: MMs01669866

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(CCCC(=O)N(C)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H18N2O3/c1-19(2)15(21)10-5-11-20-17(22)13-8-3-6-12-7-4-9-14(16(12)13)18(20)23/h3-4,6-9H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3021 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.96288	SlogP: 2.3042	Reactive groups: 0

Topological Properties
Globularity: 0.0585665	Sterimol/B1: 2.08377	Sterimol/B2: 4.8377	Sterimol/B3: 4.84171
Sterimol/B4: 5.08489	Sterimol/L: 16.6328

Surface and Volume Properties
Accessible surface: 557.912	Positive charged surface: 367.938	Negative charged surface: 176.999	Volume: 296.5
Hydrophobic surface: 468.516	Hydrophilic surface: 89.396

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.