MMsINC Database Search


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MMsINC code: MMs02774202

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

Oc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(Cc2cccnc2)C3=O)cc1

InChI:

InChI=1/C21H15N3O4/c25-16-6-4-15(5-7-16)23-19(26)14-3-8-17-18(10-14)21(28)24(20(17)27)12-13-2-1-9-22-11-13/h1-11,25H,12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4056 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -4.05253	SlogP: 3.1021	Reactive groups: 0

Topological Properties
Globularity: 0.0359225	Sterimol/B1: 2.55844	Sterimol/B2: 3.31082	Sterimol/B3: 4.5197
Sterimol/B4: 6.72002	Sterimol/L: 19.5142

Surface and Volume Properties
Accessible surface: 620.476	Positive charged surface: 367.737	Negative charged surface: 252.738	Volume: 337.875
Hydrophobic surface: 439.145	Hydrophilic surface: 181.331

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.