MMsINC Database Search


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MMsINC code: MMs01031650

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1C(OC)=O)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H21N3O4/c1-14-9-11-15(12-10-14)20-19-18(24(2)23(29)25(3)21(19)27)13-26(20)17-8-6-5-7-16(17)22(28)30-4/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0868 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.13784	SlogP: 3.88112	Reactive groups: 0

Topological Properties
Globularity: 0.268952	Sterimol/B1: 2.44166	Sterimol/B2: 3.16085	Sterimol/B3: 6.98062
Sterimol/B4: 9.32976	Sterimol/L: 13.8051

Surface and Volume Properties
Accessible surface: 634.855	Positive charged surface: 460.081	Negative charged surface: 174.774	Volume: 381
Hydrophobic surface: 549.464	Hydrophilic surface: 85.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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.