MMsINC Database Search


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MMsINC code: MMs00779449

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

O(C(=O)c1cc(NC(=O)C(C)C)c(N2CCN(CC2)C(=O)c2ccccc2)cc1)C

InChI:

InChI=1/C23H27N3O4/c1-16(2)21(27)24-19-15-18(23(29)30-3)9-10-20(19)25-11-13-26(14-12-25)22(28)17-7-5-4-6-8-17/h4-10,15-16H,11-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.843 kcal/mol

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -4.29033	SlogP: 3.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0913069	Sterimol/B1: 2.56847	Sterimol/B2: 4.23487	Sterimol/B3: 4.59497
Sterimol/B4: 11.5305	Sterimol/L: 17.1958

Surface and Volume Properties
Accessible surface: 710.977	Positive charged surface: 490.795	Negative charged surface: 220.182	Volume: 398.875
Hydrophobic surface: 567.159	Hydrophilic surface: 143.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.