MMsINC Database Search


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MMsINC code: MMs02747640

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

Oc1ccc(cc1NC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ncccc1)C

InChI:

InChI=1/C21H15N3O4/c1-12-5-8-17(25)16(10-12)23-19(26)13-6-7-14-15(11-13)21(28)24(20(14)27)18-4-2-3-9-22-18/h2-11,25H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.929 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -4.89367	SlogP: 3.14852	Reactive groups: 0

Topological Properties
Globularity: 0.0103775	Sterimol/B1: 2.16845	Sterimol/B2: 2.52418	Sterimol/B3: 3.36981
Sterimol/B4: 7.22215	Sterimol/L: 20.0986

Surface and Volume Properties
Accessible surface: 615.48	Positive charged surface: 359.001	Negative charged surface: 256.479	Volume: 336.625
Hydrophobic surface: 448.369	Hydrophilic surface: 167.111

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.