MMsINC Database Search


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MMsINC code: MMs00977375

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(ccc1)CC)CCOC

InChI:

InChI=1/C20H22N2O3/c1-3-14-6-4-8-16(12-14)21-19(23)17-9-5-7-15-13-22(10-11-25-2)20(24)18(15)17/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3905 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.64919	SlogP: 3.36987	Reactive groups: 0

Topological Properties
Globularity: 0.0620758	Sterimol/B1: 3.64995	Sterimol/B2: 4.14197	Sterimol/B3: 4.51295
Sterimol/B4: 6.00217	Sterimol/L: 18.26

Surface and Volume Properties
Accessible surface: 630.809	Positive charged surface: 450.3	Negative charged surface: 180.509	Volume: 336
Hydrophobic surface: 542.214	Hydrophilic surface: 88.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.