MMsINC Database Search


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MMsINC code: MMs03093588

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H19N3O3/c1-12-5-2-3-7-14(12)20-16(21)9-15(17(22)23)19-11-13-6-4-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4754 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -1.9019	SlogP: 2.22802	Reactive groups: 0

Topological Properties
Globularity: 0.0399362	Sterimol/B1: 2.55849	Sterimol/B2: 3.71415	Sterimol/B3: 5.60345
Sterimol/B4: 6.60288	Sterimol/L: 14.9662

Surface and Volume Properties
Accessible surface: 568.004	Positive charged surface: 373.481	Negative charged surface: 194.522	Volume: 302.625
Hydrophobic surface: 427.657	Hydrophilic surface: 140.347

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.