MMsINC Database Search


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MMsINC code: MMs00179631

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1O)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C21H23N3O3/c1-11-6-12(2)19-15(7-11)16-8-13(3)23-24(16)21(22-19)14-9-17(26-4)20(25)18(10-14)27-5/h6-10,21-22,25H,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.19 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.39063	SlogP: 4.26606	Reactive groups: 0

Topological Properties
Globularity: 0.232668	Sterimol/B1: 4.79495	Sterimol/B2: 5.184	Sterimol/B3: 6.20213
Sterimol/B4: 6.9965	Sterimol/L: 15.5654

Surface and Volume Properties
Accessible surface: 650.444	Positive charged surface: 466.792	Negative charged surface: 183.653	Volume: 355.875
Hydrophobic surface: 567.317	Hydrophilic surface: 83.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.