MMsINC Database Search


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MMsINC code: MMs00984353

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(C)c1cc(NC(=O)C(n2cccc2)Cc2ccccc2)ccc1

InChI:

InChI=1/C21H20N2O2/c1-16(24)18-10-7-11-19(15-18)22-21(25)20(23-12-5-6-13-23)14-17-8-3-2-4-9-17/h2-13,15,20H,14H2,1H3,(H,22,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2218 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -3.86018	SlogP: 4.20867	Reactive groups: 0

Topological Properties
Globularity: 0.0518549	Sterimol/B1: 2.90891	Sterimol/B2: 3.12209	Sterimol/B3: 3.9072
Sterimol/B4: 7.08125	Sterimol/L: 17.1462

Surface and Volume Properties
Accessible surface: 604.034	Positive charged surface: 346.241	Negative charged surface: 257.793	Volume: 335.375
Hydrophobic surface: 520.476	Hydrophilic surface: 83.558

Pharmacophoric Properties
Hydrogen bond donors: 1	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.