MMsINC Database Search


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MMsINC code: MMs01392014

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

o1nc(C)c(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8961 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.6035	SlogP: 3.51621	Reactive groups: 0

Topological Properties
Globularity: 0.0950335	Sterimol/B1: 2.149	Sterimol/B2: 3.07888	Sterimol/B3: 6.67593
Sterimol/B4: 9.52429	Sterimol/L: 17.1136

Surface and Volume Properties
Accessible surface: 652.644	Positive charged surface: 367.878	Negative charged surface: 284.766	Volume: 355
Hydrophobic surface: 571.601	Hydrophilic surface: 81.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.