MMsINC Database Search


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MMsINC code: MMs02932887

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

Oc1cc(NC(=O)c2cc3c(cc2)C(=O)N(Cc2cccnc2)C3=O)ccc1

InChI:

InChI=1/C21H15N3O4/c25-16-5-1-4-15(10-16)23-19(26)14-6-7-17-18(9-14)21(28)24(20(17)27)12-13-3-2-8-22-11-13/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)=80.7715 kcal/mol

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

Topological Properties
Globularity: 0.0410624	Sterimol/B1: 3.8567	Sterimol/B2: 3.8728	Sterimol/B3: 3.9944
Sterimol/B4: 5.3754	Sterimol/L: 18.9498

Surface and Volume Properties
Accessible surface: 615.962	Positive charged surface: 365.7	Negative charged surface: 250.262	Volume: 334
Hydrophobic surface: 433.251	Hydrophilic surface: 182.711

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.