MMsINC Database Search


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MMsINC code: MMs02893811

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC12CCN(C1=Nc1c(cc(cc1)C)C2=O)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.249 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.47535	SlogP: 2.86272	Reactive groups: 0

Topological Properties
Globularity: 0.0343551	Sterimol/B1: 2.71374	Sterimol/B2: 3.7816	Sterimol/B3: 4.25726
Sterimol/B4: 6.05909	Sterimol/L: 15.424

Surface and Volume Properties
Accessible surface: 514.353	Positive charged surface: 300.882	Negative charged surface: 213.471	Volume: 280.75
Hydrophobic surface: 429.705	Hydrophilic surface: 84.648

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.