MMsINC Database Search


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MMsINC code: MMs00860183

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cc(cc3)C(OCC)=O)C)cc1

InChI:

InChI=1/C21H22N2O3/c1-4-25-17-9-7-16(8-10-17)23-20-12-14(3)22-19-11-6-15(13-18(19)20)21(24)26-5-2/h6-13H,4-5H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.404 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.99366	SlogP: 4.86222	Reactive groups: 0

Topological Properties
Globularity: 0.0224696	Sterimol/B1: 2.61757	Sterimol/B2: 3.11343	Sterimol/B3: 3.88789
Sterimol/B4: 7.65231	Sterimol/L: 20.7278

Surface and Volume Properties
Accessible surface: 659.332	Positive charged surface: 430.805	Negative charged surface: 223.659	Volume: 346.375
Hydrophobic surface: 539.09	Hydrophilic surface: 120.242

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.