MMsINC Database Search


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MMsINC code: MMs00723413

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-2-7-16-15(18)14-5-3-13(4-6-14)12-17-8-10-19-11-9-17/h3-6H,2,7-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0642 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.22292	SlogP: 1.925	Reactive groups: 0

Topological Properties
Globularity: 0.0463891	Sterimol/B1: 3.2746	Sterimol/B2: 3.63019	Sterimol/B3: 3.66941
Sterimol/B4: 5.21988	Sterimol/L: 17.5373

Surface and Volume Properties
Accessible surface: 533.154	Positive charged surface: 403.783	Negative charged surface: 129.371	Volume: 270.75
Hydrophobic surface: 445.504	Hydrophilic surface: 87.65

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

MMs00723414
CHEMBRIDGE-ZINC02838195