MMsINC Database Search


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MMsINC code: MMs00184669

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)Nc2ccc(cc2)Cc2ccncc2)ccc1OC

InChI:

InChI=1/C21H21N3O3/c1-26-19-8-7-18(14-20(19)27-2)24-21(25)23-17-5-3-15(4-6-17)13-16-9-11-22-12-10-16/h3-12,14H,13H2,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.331 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.21105	SlogP: 4.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0559424	Sterimol/B1: 2.0059	Sterimol/B2: 3.91812	Sterimol/B3: 4.83802
Sterimol/B4: 7.48298	Sterimol/L: 19.1413

Surface and Volume Properties
Accessible surface: 656.196	Positive charged surface: 490.381	Negative charged surface: 165.816	Volume: 353
Hydrophobic surface: 562.676	Hydrophilic surface: 93.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.