MMsINC Database Search


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MMsINC code: MMs03195043

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(c1ccc(NC(=O)Nc2ccc(OCC)cc2)cc1)c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-2-25-18-12-8-16(9-13-18)22-21(24)23-17-10-14-20(15-11-17)26-19-6-4-3-5-7-19/h3-15H,2H2,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7002 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.41235	SlogP: 5.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0240623	Sterimol/B1: 3.09622	Sterimol/B2: 3.19296	Sterimol/B3: 3.65764
Sterimol/B4: 6.95662	Sterimol/L: 20.955

Surface and Volume Properties
Accessible surface: 652.806	Positive charged surface: 402.986	Negative charged surface: 249.82	Volume: 341.25
Hydrophobic surface: 561.187	Hydrophilic surface: 91.619

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.