MMsINC Database Search


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MMsINC code: MMs01384151

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2n(ncc2c(c1)C(OCC)=O)Cc1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-3-29-23(27)19-13-21(17-9-11-18(28-2)12-10-17)25-22-20(19)14-24-26(22)15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.937 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.46293	SlogP: 4.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0785449	Sterimol/B1: 2.46914	Sterimol/B2: 3.48805	Sterimol/B3: 4.6419
Sterimol/B4: 12.1023	Sterimol/L: 15.4283

Surface and Volume Properties
Accessible surface: 679.257	Positive charged surface: 447.059	Negative charged surface: 220.801	Volume: 375.625
Hydrophobic surface: 580.431	Hydrophilic surface: 98.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.