MMsINC Database Search


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MMsINC code: MMs01016966

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O=C1N(N=C(C=C1)c1ccc(cc1)C)C(CC)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C23H23N3O3/c1-4-21(23(29)24-19-11-9-17(10-12-19)16(3)27)26-22(28)14-13-20(25-26)18-7-5-15(2)6-8-18/h5-14,21H,4H2,1-3H3,(H,24,29)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.972 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.92932	SlogP: 3.71742	Reactive groups: 0

Topological Properties
Globularity: 0.0932926	Sterimol/B1: 2.4301	Sterimol/B2: 2.56095	Sterimol/B3: 6.22454
Sterimol/B4: 10.5611	Sterimol/L: 16.7755

Surface and Volume Properties
Accessible surface: 677.763	Positive charged surface: 373.121	Negative charged surface: 304.643	Volume: 379.875
Hydrophobic surface: 548.07	Hydrophilic surface: 129.693

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.