MMsINC Database Search


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MMsINC code: MMs02087850

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(=O)C(NCCc1ccccc1)CC(=O)Nc1cccnc1

InChI:

InChI=1/C17H19N3O3/c21-16(20-14-7-4-9-18-12-14)11-15(17(22)23)19-10-8-13-5-2-1-3-6-13/h1-7,9,12,15,19H,8,10-11H2,(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)=81.8327 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -1.8029	SlogP: 1.69567	Reactive groups: 0

Topological Properties
Globularity: 0.0555589	Sterimol/B1: 2.71523	Sterimol/B2: 3.2206	Sterimol/B3: 3.91124
Sterimol/B4: 8.59039	Sterimol/L: 16.1614

Surface and Volume Properties
Accessible surface: 589.061	Positive charged surface: 390.381	Negative charged surface: 198.68	Volume: 302.125
Hydrophobic surface: 445.93	Hydrophilic surface: 143.131

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.