MMsINC Database Search


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MMsINC code: MMs01801667

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1cccc1CN(C(=O)c1ncccc1)CC1=Cc2c(NC1=O)cccc2

InChI:

InChI=1/C21H17N3O3/c25-20-16(12-15-6-1-2-8-18(15)23-20)13-24(14-17-7-5-11-27-17)21(26)19-9-3-4-10-22-19/h1-12H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.298 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.47351	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0883117	Sterimol/B1: 3.39624	Sterimol/B2: 3.8834	Sterimol/B3: 4.90605
Sterimol/B4: 7.25855	Sterimol/L: 15.8312

Surface and Volume Properties
Accessible surface: 593.964	Positive charged surface: 336.915	Negative charged surface: 257.049	Volume: 336
Hydrophobic surface: 487.923	Hydrophilic surface: 106.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.