MMsINC Database Search


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MMsINC code: MMs00098167

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(C(=O)Nc2ccccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O3/c1-11-7-3-6-10-15(11)19-16(21)12(2)20-17(22)13-8-4-5-9-14(13)18(20)23/h3-10,12H,1-2H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9371 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.41884	SlogP: 2.61822	Reactive groups: 0

Topological Properties
Globularity: 0.0707655	Sterimol/B1: 3.34733	Sterimol/B2: 3.60868	Sterimol/B3: 4.51133
Sterimol/B4: 6.59139	Sterimol/L: 16.1812

Surface and Volume Properties
Accessible surface: 541.33	Positive charged surface: 297.003	Negative charged surface: 244.326	Volume: 292.875
Hydrophobic surface: 434.91	Hydrophilic surface: 106.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.