MMsINC Database Search


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MMsINC code: MMs00721228

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(C)c1ccc(NCC(=O)n2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C21H18N2O2/c1-25-16-12-10-15(11-13-16)22-14-21(24)23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2-13,22H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.977 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.44396	SlogP: 4.5554	Reactive groups: 0

Topological Properties
Globularity: 0.00401384	Sterimol/B1: 2.37713	Sterimol/B2: 2.37835	Sterimol/B3: 5.05157
Sterimol/B4: 6.03738	Sterimol/L: 18.3347

Surface and Volume Properties
Accessible surface: 586.559	Positive charged surface: 331.964	Negative charged surface: 243.527	Volume: 324.625
Hydrophobic surface: 529.944	Hydrophilic surface: 56.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.