MMsINC Database Search


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MMsINC code: MMs02317800

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

O=C1N2C(CC1[NH+]1CCCCC1)CCc1c2cccc1

InChI:

InChI=1/C17H22N2O/c20-17-16(18-10-4-1-5-11-18)12-14-9-8-13-6-2-3-7-15(13)19(14)17/h2-3,6-7,14,16H,1,4-5,8-12H2/p+1/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1067 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.84488	SlogP: 1.17547	Reactive groups: 0

Topological Properties
Globularity: 0.0921405	Sterimol/B1: 3.33326	Sterimol/B2: 3.81848	Sterimol/B3: 4.0044
Sterimol/B4: 6.61013	Sterimol/L: 14.7189

Surface and Volume Properties
Accessible surface: 502.884	Positive charged surface: 378.841	Negative charged surface: 124.042	Volume: 280.75
Hydrophobic surface: 464.018	Hydrophilic surface: 38.866

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

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:

MMs02317799
NCID-ZINC01684348