MMsINC Database Search


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MMsINC code: MMs02649271

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

OCCN1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C15H22N2O/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-7,18H,8-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8213 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -1.58195	SlogP: -0.1074	Reactive groups: 0

Topological Properties
Globularity: 0.052092	Sterimol/B1: 3.0109	Sterimol/B2: 3.1972	Sterimol/B3: 3.79463
Sterimol/B4: 5.60929	Sterimol/L: 16.5034

Surface and Volume Properties
Accessible surface: 523.622	Positive charged surface: 393.471	Negative charged surface: 130.152	Volume: 269.875
Hydrophobic surface: 450.202	Hydrophilic surface: 73.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02649270
PUBCHEM-ZINC00277867