MMsINC Database Search


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MMsINC code: MMs00143010

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C21H23N3O3/c1-12-6-7-16-14(8-12)17-9-13(2)23-24(17)21(22-16)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-11,21-22H,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.66 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.64249	SlogP: 4.26064	Reactive groups: 0

Topological Properties
Globularity: 0.151122	Sterimol/B1: 2.38381	Sterimol/B2: 5.19517	Sterimol/B3: 5.54666
Sterimol/B4: 8.01516	Sterimol/L: 14.5459

Surface and Volume Properties
Accessible surface: 615.954	Positive charged surface: 469.701	Negative charged surface: 146.253	Volume: 355.75
Hydrophobic surface: 558.872	Hydrophilic surface: 57.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.