MMsINC Database Search


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MMsINC code: MMs01224080

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(CC(=O)Nc2cccc(C)c2C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7059 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.56555	SlogP: 2.53814	Reactive groups: 0

Topological Properties
Globularity: 0.0575969	Sterimol/B1: 3.40666	Sterimol/B2: 4.15859	Sterimol/B3: 4.73372
Sterimol/B4: 4.74566	Sterimol/L: 16.9172

Surface and Volume Properties
Accessible surface: 541.835	Positive charged surface: 306.677	Negative charged surface: 235.158	Volume: 293.125
Hydrophobic surface: 433.857	Hydrophilic surface: 107.978

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.