MMsINC Database Search


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MMsINC code: MMs02137082

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC(=O)CN(Cc1ccccc1)CC(=O)Nc1cccnc1

InChI:

InChI=1/C16H17N3O3/c20-15(18-14-7-4-8-17-9-14)11-19(12-16(21)22)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.308 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -1.99046	SlogP: 1.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0962805	Sterimol/B1: 2.72438	Sterimol/B2: 3.51521	Sterimol/B3: 3.80396
Sterimol/B4: 7.99866	Sterimol/L: 15.5179

Surface and Volume Properties
Accessible surface: 546.229	Positive charged surface: 362.21	Negative charged surface: 184.019	Volume: 284.25
Hydrophobic surface: 401.05	Hydrophilic surface: 145.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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.