MMsINC Database Search


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MMsINC code: MMs00520369

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1C(CC)(C)C(O)(N(CCc2c3c([nH]c2)cccc3)C1=O)C

InChI:

InChI=1/C17H22N2O3/c1-4-16(2)17(3,21)19(15(20)22-16)10-9-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,18,21H,4,9-10H2,1-3H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6643 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.03887	SlogP: 3.03977	Reactive groups: 0

Topological Properties
Globularity: 0.0657628	Sterimol/B1: 2.78238	Sterimol/B2: 4.38134	Sterimol/B3: 4.74736
Sterimol/B4: 4.82403	Sterimol/L: 16.1488

Surface and Volume Properties
Accessible surface: 529.833	Positive charged surface: 322.307	Negative charged surface: 202.65	Volume: 297.875
Hydrophobic surface: 352.595	Hydrophilic surface: 177.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.