MMsINC Database Search


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MMsINC code: MMs02587108

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C21H19N3O3/c1-25-15-6-4-5-14(9-15)18-11-16(17(12-22)21(23)24-18)13-7-8-19(26-2)20(10-13)27-3/h4-11H,1-3H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.473 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.48251	SlogP: 3.89528	Reactive groups: 0

Topological Properties
Globularity: 0.0498748	Sterimol/B1: 3.57535	Sterimol/B2: 3.7492	Sterimol/B3: 4.75361
Sterimol/B4: 6.31789	Sterimol/L: 18.5073

Surface and Volume Properties
Accessible surface: 626.762	Positive charged surface: 436.849	Negative charged surface: 180.303	Volume: 347.625
Hydrophobic surface: 469.834	Hydrophilic surface: 156.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.