MMsINC Database Search


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MMsINC code: MMs01137748

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C24H21N3O4/c1-16(28)20-8-9-22-21(11-20)27(23(29)15-31-22)14-17-4-6-19(7-5-17)24(30)26-13-18-3-2-10-25-12-18/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)=108.75 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -4.41626	SlogP: 3.6726	Reactive groups: 0

Topological Properties
Globularity: 0.0892452	Sterimol/B1: 2.19566	Sterimol/B2: 3.3514	Sterimol/B3: 5.04624
Sterimol/B4: 10.3262	Sterimol/L: 16.2979

Surface and Volume Properties
Accessible surface: 698.654	Positive charged surface: 438.22	Negative charged surface: 260.434	Volume: 391.25
Hydrophobic surface: 541.884	Hydrophilic surface: 156.77

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.