MMsINC Database Search


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MMsINC code: MMs02257558

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCN(CCCCO)CC)cc1

InChI:

InChI=1/C17H26N2O2/c1-3-19(9-4-5-11-20)10-8-14-13-18-17-7-6-15(21-2)12-16(14)17/h6-7,12-13,18,20H,3-5,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2401 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.18629	SlogP: 2.81337	Reactive groups: 0

Topological Properties
Globularity: 0.0743981	Sterimol/B1: 1.969	Sterimol/B2: 2.53083	Sterimol/B3: 4.66139
Sterimol/B4: 9.14729	Sterimol/L: 15.4358

Surface and Volume Properties
Accessible surface: 594.947	Positive charged surface: 451.84	Negative charged surface: 138.766	Volume: 309.75
Hydrophobic surface: 461.34	Hydrophilic surface: 133.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02257559
NCID-ZINC01605328