MMsINC Database Search


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MMsINC code: MMs03195212

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C17H26N2O2/c1-14(2)7-8-18-17(20)16-5-3-15(4-6-16)13-19-9-11-21-12-10-19/h3-6,14H,7-13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9796 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.25336	SlogP: 2.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0357115	Sterimol/B1: 3.3235	Sterimol/B2: 3.64026	Sterimol/B3: 3.74843
Sterimol/B4: 5.3107	Sterimol/L: 18.8382

Surface and Volume Properties
Accessible surface: 583.102	Positive charged surface: 440.223	Negative charged surface: 142.878	Volume: 307
Hydrophobic surface: 477.308	Hydrophilic surface: 105.794

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

MMs03195213
PUBCHEM-ZINC05061130