MMsINC Database Search


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MMsINC code: MMs02297633

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OC(CN(CC[NH+]1CCCC1)C)c1ccccc1

InChI:

InChI=1/C15H24N2O/c1-16(11-12-17-9-5-6-10-17)13-15(18)14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2473 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.47967	SlogP: 0.426	Reactive groups: 0

Topological Properties
Globularity: 0.0698927	Sterimol/B1: 2.11987	Sterimol/B2: 3.07961	Sterimol/B3: 4.00313
Sterimol/B4: 7.34952	Sterimol/L: 16.5582

Surface and Volume Properties
Accessible surface: 529.703	Positive charged surface: 409.198	Negative charged surface: 120.505	Volume: 277.125
Hydrophobic surface: 474.699	Hydrophilic surface: 55.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02297632
NCID-ZINC01660216