MMsINC Database Search


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MMsINC code: MMs02729352

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

Oc1ccccc1NC(=O)c1cc2c(cc1)C(=O)N(Cc1cccnc1)C2=O

InChI:

InChI=1/C21H15N3O4/c25-18-6-2-1-5-17(18)23-19(26)14-7-8-15-16(10-14)21(28)24(20(15)27)12-13-4-3-9-22-11-13/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)=85.6712 kcal/mol

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

Topological Properties
Globularity: 0.0420791	Sterimol/B1: 2.54828	Sterimol/B2: 3.57943	Sterimol/B3: 4.22603
Sterimol/B4: 6.43383	Sterimol/L: 18.9628

Surface and Volume Properties
Accessible surface: 613.924	Positive charged surface: 366.389	Negative charged surface: 247.535	Volume: 338.125
Hydrophobic surface: 442.143	Hydrophilic surface: 171.781

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.