MMsINC Database Search


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MMsINC code: MMs00179630

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.623 kcal/mol

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

Topological Properties
Globularity: 0.248802	Sterimol/B1: 3.26225	Sterimol/B2: 5.05491	Sterimol/B3: 5.96966
Sterimol/B4: 7.3092	Sterimol/L: 15.2656

Surface and Volume Properties
Accessible surface: 602.1	Positive charged surface: 434.719	Negative charged surface: 167.382	Volume: 354.25
Hydrophobic surface: 496.272	Hydrophilic surface: 105.828

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.