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MMsINC code: MMs01879417

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9754 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.00611	SlogP: 2.71597	Reactive groups: 0

Topological Properties
Globularity: 0.0604409	Sterimol/B1: 2.49342	Sterimol/B2: 3.35435	Sterimol/B3: 3.59004
Sterimol/B4: 7.58096	Sterimol/L: 15.544

Surface and Volume Properties
Accessible surface: 573.052	Positive charged surface: 354.033	Negative charged surface: 214.458	Volume: 304
Hydrophobic surface: 376.358	Hydrophilic surface: 196.694

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01879418
IBS-ZINC04085055