MMsINC Database Search


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MMsINC code: MMs02990392

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(N(C(=O)c1ccc(cc1)C)c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-15-6-10-17(11-7-15)20(24)23(19-5-3-4-14-22-19)21(25)18-12-8-16(2)9-13-18/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.558 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.40505	SlogP: 4.18564	Reactive groups: 0

Topological Properties
Globularity: 0.0546204	Sterimol/B1: 3.05117	Sterimol/B2: 4.15695	Sterimol/B3: 4.60607
Sterimol/B4: 5.63004	Sterimol/L: 16.6438

Surface and Volume Properties
Accessible surface: 559.032	Positive charged surface: 329.533	Negative charged surface: 229.499	Volume: 323.125
Hydrophobic surface: 489.545	Hydrophilic surface: 69.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.