MMsINC Database Search


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MMsINC code: MMs00250421

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N(CC(=O)c2ccc(cc2)C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C18H16N2O2/c1-12-7-9-14(10-8-12)17(21)11-20-13(2)19-16-6-4-3-5-15(16)18(20)22/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4571 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.66599	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0571757	Sterimol/B1: 3.4516	Sterimol/B2: 3.80154	Sterimol/B3: 3.81124
Sterimol/B4: 5.27301	Sterimol/L: 17.2842

Surface and Volume Properties
Accessible surface: 534.74	Positive charged surface: 299.721	Negative charged surface: 235.019	Volume: 285
Hydrophobic surface: 459.843	Hydrophilic surface: 74.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.