MMsINC Database Search


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MMsINC code: MMs02511234

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

OC1CC2CCC[NH+](C2)CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H22N2O/c20-16-10-12-4-3-8-19(11-12)9-7-14-13-5-1-2-6-15(13)18-17(14)16/h1-2,5-6,12,16,18,20H,3-4,7-11H2/p+1/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0334 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.48657	SlogP: 1.53787	Reactive groups: 0

Topological Properties
Globularity: 0.319311	Sterimol/B1: 3.1771	Sterimol/B2: 3.5645	Sterimol/B3: 4.71336
Sterimol/B4: 6.29037	Sterimol/L: 12.3838

Surface and Volume Properties
Accessible surface: 483.955	Positive charged surface: 367.554	Negative charged surface: 114.059	Volume: 280.625
Hydrophobic surface: 407.156	Hydrophilic surface: 76.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02511233
NCID-ZINC05922545