MMsINC Database Search


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MMsINC code: MMs00872474

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C23H21N3O3/c1-27-19-12-14(13-20(28-2)21(19)29-3)22-24-16-9-5-4-8-15(16)23-25-17-10-6-7-11-18(17)26(22)23/h4-13,22,24H,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.613 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.12932	SlogP: 4.797	Reactive groups: 0

Topological Properties
Globularity: 0.185202	Sterimol/B1: 3.55431	Sterimol/B2: 3.69909	Sterimol/B3: 4.38399
Sterimol/B4: 9.88847	Sterimol/L: 13.594

Surface and Volume Properties
Accessible surface: 617.127	Positive charged surface: 446.563	Negative charged surface: 170.564	Volume: 369.25
Hydrophobic surface: 549.188	Hydrophilic surface: 67.939

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: 0

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Ions/Tautomers related molecules: no related molecules available.