MMsINC Database Search


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MMsINC code: MMs00730105

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)C(C)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H22N2O3/c1-13(2)21(25)23-18(15-6-9-16(26-3)10-7-15)17-11-8-14-5-4-12-22-19(14)20(17)24/h4-13,18,24H,1-3H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1427 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.98678	SlogP: 3.9061	Reactive groups: 0

Topological Properties
Globularity: 0.198195	Sterimol/B1: 3.18497	Sterimol/B2: 3.84601	Sterimol/B3: 4.5266
Sterimol/B4: 9.99483	Sterimol/L: 14.9837

Surface and Volume Properties
Accessible surface: 617.262	Positive charged surface: 409.689	Negative charged surface: 202.291	Volume: 346.75
Hydrophobic surface: 495.212	Hydrophilic surface: 122.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.