MMsINC Database Search


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MMsINC code: MMs01181924

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C24H21N3O4/c1-16(28)19-9-10-22-21(12-19)27(23(29)15-31-22)14-17-5-7-18(8-6-17)24(30)26-13-20-4-2-3-11-25-20/h2-12H,13-15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.335 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -4.56918	SlogP: 3.6726	Reactive groups: 0

Topological Properties
Globularity: 0.0895644	Sterimol/B1: 2.20364	Sterimol/B2: 3.37799	Sterimol/B3: 4.99303
Sterimol/B4: 10.4449	Sterimol/L: 16.3927

Surface and Volume Properties
Accessible surface: 697.517	Positive charged surface: 427.523	Negative charged surface: 269.994	Volume: 391.875
Hydrophobic surface: 544.464	Hydrophilic surface: 153.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.