MMsINC Database Search


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MMsINC code: MMs00978105

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccc(cc1)CC)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3134 kcal/mol

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

Topological Properties
Globularity: 0.0569414	Sterimol/B1: 2.53135	Sterimol/B2: 3.41171	Sterimol/B3: 3.99538
Sterimol/B4: 8.71057	Sterimol/L: 17.3573

Surface and Volume Properties
Accessible surface: 625.402	Positive charged surface: 446.947	Negative charged surface: 178.455	Volume: 333.25
Hydrophobic surface: 540.108	Hydrophilic surface: 85.294

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.