MMsINC Database Search


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MMsINC code: MMs00121801

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C21H18N2O2/c24-20-15-10-11-17-18(14-8-4-5-9-16(14)22-17)19(15)21(25)23(20)12-13-6-2-1-3-7-13/h1-9,15,19,22H,10-12H2/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6063 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.25004	SlogP: 3.64927	Reactive groups: 0

Topological Properties
Globularity: 0.0716825	Sterimol/B1: 2.22117	Sterimol/B2: 4.58741	Sterimol/B3: 5.22589
Sterimol/B4: 6.16001	Sterimol/L: 15.6752

Surface and Volume Properties
Accessible surface: 557.303	Positive charged surface: 335.627	Negative charged surface: 215.437	Volume: 316.5
Hydrophobic surface: 477.974	Hydrophilic surface: 79.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.