MMsINC Database Search


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MMsINC code: MMs00998198

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(N(C)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H26N2O2/c1-19(2)16(13-9-11-15(21-3)12-10-13)17(20)18-14-7-5-4-6-8-14/h9-12,14,16H,4-8H2,1-3H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3349 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.95042	SlogP: 2.8423	Reactive groups: 0

Topological Properties
Globularity: 0.112346	Sterimol/B1: 2.23851	Sterimol/B2: 2.71277	Sterimol/B3: 4.97888
Sterimol/B4: 9.32111	Sterimol/L: 14.5265

Surface and Volume Properties
Accessible surface: 565.985	Positive charged surface: 458.334	Negative charged surface: 107.651	Volume: 305.25
Hydrophobic surface: 531.92	Hydrophilic surface: 34.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00998199
CHEMDIV-ZINC06226520