MMsINC Database Search


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MMsINC code: MMs02839079

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(C(=O)c1ccc(N)cc1)CCNC1CCCCC1

InChI:

InChI=1/C15H22N2O2/c16-13-8-6-12(7-9-13)15(18)19-11-10-17-14-4-2-1-3-5-14/h6-9,14,17H,1-5,10-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4138 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.72557	SlogP: 2.3479	Reactive groups: 0

Topological Properties
Globularity: 0.050922	Sterimol/B1: 3.15977	Sterimol/B2: 3.58677	Sterimol/B3: 3.7082
Sterimol/B4: 5.52157	Sterimol/L: 15.9742

Surface and Volume Properties
Accessible surface: 529.955	Positive charged surface: 388.613	Negative charged surface: 141.342	Volume: 272.625
Hydrophobic surface: 424.932	Hydrophilic surface: 105.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02839080
PUBCHEM-ZINC01995927