MMsINC Database Search


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MMsINC code: MMs00733888

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O(C)c1cc(NC(=O)Cn2cc(c3c2cccc3)C(=O)C(=O)N(CC)CC)ccc1

InChI:

InChI=1/C23H25N3O4/c1-4-25(5-2)23(29)22(28)19-14-26(20-12-7-6-11-18(19)20)15-21(27)24-16-9-8-10-17(13-16)30-3/h6-14H,4-5,15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.818 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -4.64151	SlogP: 3.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0781097	Sterimol/B1: 2.52177	Sterimol/B2: 2.72052	Sterimol/B3: 5.89823
Sterimol/B4: 9.89593	Sterimol/L: 19.8665

Surface and Volume Properties
Accessible surface: 706.048	Positive charged surface: 471.356	Negative charged surface: 229.575	Volume: 395.5
Hydrophobic surface: 574.231	Hydrophilic surface: 131.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.