MMsINC Database Search


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MMsINC code: MMs01998167

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H19N3O3/c21-16(20-11-13-5-2-1-3-6-13)9-15(17(22)23)19-12-14-7-4-8-18-10-14/h1-8,10,15,19H,9,11-12H2,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8987 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -1.68547	SlogP: 1.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0555706	Sterimol/B1: 2.88504	Sterimol/B2: 3.98772	Sterimol/B3: 4.65682
Sterimol/B4: 7.25867	Sterimol/L: 17.2276

Surface and Volume Properties
Accessible surface: 595.74	Positive charged surface: 390.459	Negative charged surface: 205.28	Volume: 304.375
Hydrophobic surface: 442.376	Hydrophilic surface: 153.364

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.