MMsINC Database Search


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MMsINC code: MMs01879214

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CC(C)C

InChI:

InChI=1/C17H22N2O3/c1-11(2)9-15(17(21)22)19-16(20)8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8011 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.31956	SlogP: 2.71597	Reactive groups: 0

Topological Properties
Globularity: 0.0557541	Sterimol/B1: 2.54154	Sterimol/B2: 2.54694	Sterimol/B3: 4.41427
Sterimol/B4: 7.3535	Sterimol/L: 15.6225

Surface and Volume Properties
Accessible surface: 577.743	Positive charged surface: 362.8	Negative charged surface: 210.531	Volume: 302.875
Hydrophobic surface: 370.623	Hydrophilic surface: 207.12

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01879215
IBS-ZINC04084526