MMsINC Database Search


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MMsINC code: MMs02012503

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)N2CCCCC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H18N2O3/c22-16(20-10-2-1-3-11-20)12-21-18(23)14-8-4-6-13-7-5-9-15(17(13)14)19(21)24/h4-9H,1-3,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6099 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.63334	SlogP: 2.4483	Reactive groups: 0

Topological Properties
Globularity: 0.0633303	Sterimol/B1: 2.61589	Sterimol/B2: 3.55142	Sterimol/B3: 3.74834
Sterimol/B4: 7.24722	Sterimol/L: 15.9724

Surface and Volume Properties
Accessible surface: 545.677	Positive charged surface: 340.332	Negative charged surface: 194.274	Volume: 302.875
Hydrophobic surface: 456.736	Hydrophilic surface: 88.941

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.