MMsINC Database Search


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MMsINC code: MMs00651872

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1cc(C)c(NC(=O)c2cc3c(cc2)C(=O)N(Cc2cccnc2)C3=O)cc1

InChI:

InChI=1/C22H17N3O4/c1-13-9-16(26)5-7-19(13)24-20(27)15-4-6-17-18(10-15)22(29)25(21(17)28)12-14-3-2-8-23-11-14/h2-11,26H,12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4583 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -4.213	SlogP: 3.41052	Reactive groups: 0

Topological Properties
Globularity: 0.049728	Sterimol/B1: 2.07698	Sterimol/B2: 4.12579	Sterimol/B3: 4.25546
Sterimol/B4: 6.58929	Sterimol/L: 19.4396

Surface and Volume Properties
Accessible surface: 637.413	Positive charged surface: 385.764	Negative charged surface: 251.649	Volume: 353.5
Hydrophobic surface: 463.223	Hydrophilic surface: 174.19

Pharmacophoric Properties
Hydrogen bond donors: 2	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.