MMsINC Database Search


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MMsINC code: MMs00629778

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H18N2O2/c1-13-7-3-5-9-17(13)22-19(23)11-15(20(22)24)16-12-21(2)18-10-6-4-8-14(16)18/h3-10,12,15H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1053 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.94736	SlogP: 3.89302	Reactive groups: 0

Topological Properties
Globularity: 0.079623	Sterimol/B1: 2.94922	Sterimol/B2: 3.4792	Sterimol/B3: 4.23611
Sterimol/B4: 6.26639	Sterimol/L: 16.1644

Surface and Volume Properties
Accessible surface: 551.994	Positive charged surface: 312.799	Negative charged surface: 233.417	Volume: 314.75
Hydrophobic surface: 480.112	Hydrophilic surface: 71.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.