MMsINC Database Search


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MMsINC code: MMs00285901

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)NCCC

InChI:

InChI=1/C18H16N2O3/c1-2-11-19-16(21)12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8883 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.4337	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.00496325	Sterimol/B1: 2.37511	Sterimol/B2: 2.37581	Sterimol/B3: 3.60896
Sterimol/B4: 5.1759	Sterimol/L: 19.2736

Surface and Volume Properties
Accessible surface: 553.26	Positive charged surface: 319.808	Negative charged surface: 233.452	Volume: 291.5
Hydrophobic surface: 418.737	Hydrophilic surface: 134.523

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.