MMsINC Database Search


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MMsINC code: MMs00123254

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Nc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1094 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.26322	SlogP: 2.87922	Reactive groups: 0

Topological Properties
Globularity: 0.0165376	Sterimol/B1: 2.75158	Sterimol/B2: 2.9578	Sterimol/B3: 4.71733
Sterimol/B4: 4.83603	Sterimol/L: 17.2277

Surface and Volume Properties
Accessible surface: 543.152	Positive charged surface: 327.365	Negative charged surface: 215.787	Volume: 290.875
Hydrophobic surface: 446.715	Hydrophilic surface: 96.437

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.