MMsINC Database Search


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MMsINC code: MMs01558793

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(C2n3c(nc4c3cccc4)-c3c(N2)cccc3)c(O)cc1

InChI:

InChI=1/C21H17N3O2/c1-26-13-10-11-19(25)15(12-13)21-22-16-7-3-2-6-14(16)20-23-17-8-4-5-9-18(17)24(20)21/h2-12,21-22,25H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.334 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.66661	SlogP: 4.4854	Reactive groups: 0

Topological Properties
Globularity: 0.181652	Sterimol/B1: 2.37233	Sterimol/B2: 3.43838	Sterimol/B3: 5.5217
Sterimol/B4: 8.74396	Sterimol/L: 14.4695

Surface and Volume Properties
Accessible surface: 567.428	Positive charged surface: 361.286	Negative charged surface: 206.142	Volume: 324
Hydrophobic surface: 483.848	Hydrophilic surface: 83.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.