MMsINC Database Search


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MMsINC code: MMs00564423

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C(=O)c1cccnc1)CCC1CC(NC(C1)(C)C)(C)C

InChI:

InChI=1/C17H26N2O2/c1-16(2)10-13(11-17(3,4)19-16)7-9-21-15(20)14-6-5-8-18-12-14/h5-6,8,12-13,19H,7,9-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7564 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.41473	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0646856	Sterimol/B1: 2.00123	Sterimol/B2: 3.43005	Sterimol/B3: 5.4887
Sterimol/B4: 5.8079	Sterimol/L: 17.1292

Surface and Volume Properties
Accessible surface: 568.902	Positive charged surface: 414.514	Negative charged surface: 154.388	Volume: 307.75
Hydrophobic surface: 436.04	Hydrophilic surface: 132.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00564424
CHEMBLOCK-ZINC04624388