MMsINC Database Search


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MMsINC code: MMs02737628

Type: Neutral
Formula: C₂₂H₁₅N₃O₄

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(=O)C)c1ncccc1

InChI:

InChI=1/C22H15N3O4/c1-13(26)14-5-4-6-16(11-14)24-20(27)15-8-9-17-18(12-15)22(29)25(21(17)28)19-7-2-3-10-23-19/h2-12H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.489 kcal/mol

Physical Properties
Molecular Weight: 385.379 g/mol	logS: -5.09397	SlogP: 3.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0102555	Sterimol/B1: 2.24427	Sterimol/B2: 2.507	Sterimol/B3: 3.30314
Sterimol/B4: 7.08633	Sterimol/L: 20.5941

Surface and Volume Properties
Accessible surface: 637.129	Positive charged surface: 351.999	Negative charged surface: 285.13	Volume: 345.875
Hydrophobic surface: 468.495	Hydrophilic surface: 168.634

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.