MMsINC Database Search


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MMsINC code: MMs00966585

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1ccc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1

InChI:

InChI=1/C21H19N3O2/c1-14-7-12-19(22-13-14)24-20(17-5-3-4-6-18(17)21(24)25)23-15-8-10-16(26-2)11-9-15/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8058 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.10678	SlogP: 4.26522	Reactive groups: 0

Topological Properties
Globularity: 0.0889981	Sterimol/B1: 2.28998	Sterimol/B2: 2.87701	Sterimol/B3: 4.52832
Sterimol/B4: 10.2876	Sterimol/L: 15.4681

Surface and Volume Properties
Accessible surface: 596.568	Positive charged surface: 391.212	Negative charged surface: 205.356	Volume: 333
Hydrophobic surface: 518.656	Hydrophilic surface: 77.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.