MMsINC Database Search


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MMsINC code: MMs00613899

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1N(C(C(=O)NCc2ccccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H16N2O3/c1-12(16(21)19-11-13-7-3-2-4-8-13)20-17(22)14-9-5-6-10-15(14)18(20)23/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0087 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.20241	SlogP: 2.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0619148	Sterimol/B1: 2.32857	Sterimol/B2: 3.28599	Sterimol/B3: 4.74004
Sterimol/B4: 5.59393	Sterimol/L: 18.0533

Surface and Volume Properties
Accessible surface: 557.575	Positive charged surface: 310.985	Negative charged surface: 246.59	Volume: 294.375
Hydrophobic surface: 435.631	Hydrophilic surface: 121.944

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.