MMsINC Database Search


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MMsINC code: MMs02652529

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2Nc2ccccc2)cc1

InChI:

InChI=1/C21H20N2O2/c1-2-25-18-14-12-17(13-15-18)23-21(24)19-10-6-7-11-20(19)22-16-8-4-3-5-9-16/h3-15,22H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.766 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.35278	SlogP: 5.0812	Reactive groups: 0

Topological Properties
Globularity: 0.0940205	Sterimol/B1: 3.21322	Sterimol/B2: 4.7496	Sterimol/B3: 5.85881
Sterimol/B4: 6.09386	Sterimol/L: 16.8495

Surface and Volume Properties
Accessible surface: 621.214	Positive charged surface: 386.874	Negative charged surface: 234.341	Volume: 332.625
Hydrophobic surface: 555.291	Hydrophilic surface: 65.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.