MMsINC Database Search


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MMsINC code: MMs00749463

Type: Ionized
Formula: C₁₅H₂₆NO₂+

SMILES:

O(CC[NH+](CCCC)C)c1ccccc1OCC

InChI:

InChI=1/C15H25NO2/c1-4-6-11-16(3)12-13-18-15-10-8-7-9-14(15)17-5-2/h7-10H,4-6,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8475 kcal/mol

Physical Properties
Molecular Weight: 252.378 g/mol	logS: -2.73055	SlogP: 1.7789	Reactive groups: 0

Topological Properties
Globularity: 0.489991	Sterimol/B1: 2.18372	Sterimol/B2: 2.58612	Sterimol/B3: 6.97373
Sterimol/B4: 7.27161	Sterimol/L: 11.9845

Surface and Volume Properties
Accessible surface: 503.758	Positive charged surface: 388.738	Negative charged surface: 115.02	Volume: 286.75
Hydrophobic surface: 430.656	Hydrophilic surface: 73.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00749462
CHEMBRIDGE-ZINC03000608