MMsINC Database Search


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MMsINC code: MMs02280801

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O=C1N(CN(C(OCc2ccccc2)=O)C1CO)C(C)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-15(17-10-6-3-7-11-17)21-14-22(18(12-23)19(21)24)20(25)26-13-16-8-4-2-5-9-16/h2-11,15,18,23H,12-14H2,1H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9279 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.31533	SlogP: 2.9089	Reactive groups: 0

Topological Properties
Globularity: 0.131781	Sterimol/B1: 2.01065	Sterimol/B2: 5.99719	Sterimol/B3: 6.08622
Sterimol/B4: 6.25918	Sterimol/L: 14.9209

Surface and Volume Properties
Accessible surface: 633.139	Positive charged surface: 394.944	Negative charged surface: 238.194	Volume: 342.75
Hydrophobic surface: 504.488	Hydrophilic surface: 128.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.