MMsINC Database Search


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MMsINC code: MMs00892461

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1OC)C

InChI:

InChI=1/C21H19N3O3/c1-14-5-8-20(26-2)19(10-14)24-13-23-17-11-15(6-7-18(17)24)21(25)22-12-16-4-3-9-27-16/h3-11,13H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1165 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.71235	SlogP: 4.13192	Reactive groups: 0

Topological Properties
Globularity: 0.103834	Sterimol/B1: 2.25558	Sterimol/B2: 4.51618	Sterimol/B3: 5.36335
Sterimol/B4: 7.45367	Sterimol/L: 17.617

Surface and Volume Properties
Accessible surface: 649.445	Positive charged surface: 394.422	Negative charged surface: 255.023	Volume: 347.25
Hydrophobic surface: 554.028	Hydrophilic surface: 95.417

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.