MMsINC Database Search


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MMsINC code: MMs00598133

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2cc(ccc2OC1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C

InChI:

InChI=1/C20H18N2O3/c1-12(23)22-9-8-15-14-4-2-3-5-16(14)21-19(15)20(22)13-6-7-17-18(10-13)25-11-24-17/h2-7,10,20-21H,8-9,11H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9188 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.78207	SlogP: 3.48607	Reactive groups: 0

Topological Properties
Globularity: 0.227683	Sterimol/B1: 2.29194	Sterimol/B2: 3.75824	Sterimol/B3: 4.22423
Sterimol/B4: 9.61819	Sterimol/L: 13.7847

Surface and Volume Properties
Accessible surface: 557.194	Positive charged surface: 352.673	Negative charged surface: 199.231	Volume: 316
Hydrophobic surface: 444.134	Hydrophilic surface: 113.06

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.