MMsINC Database Search


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MMsINC code: MMs03902002

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C21H15N3O3/c1-13-6-11-18(22-12-13)23-19(25)14-7-9-15(10-8-14)24-20(26)16-4-2-3-5-17(16)21(24)27/h2-12H,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.489 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -4.94217	SlogP: 3.44292	Reactive groups: 0

Topological Properties
Globularity: 0.00153071	Sterimol/B1: 2.04783	Sterimol/B2: 2.49105	Sterimol/B3: 3.94093
Sterimol/B4: 4.33673	Sterimol/L: 21.0398

Surface and Volume Properties
Accessible surface: 612.229	Positive charged surface: 343.702	Negative charged surface: 268.528	Volume: 328.75
Hydrophobic surface: 487.046	Hydrophilic surface: 125.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.