MMsINC Database Search


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MMsINC code: MMs02247026

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

OC1CC2CCc3[nH]c4c(c3CC[NH+](C1)C2)cccc4

InChI:

InChI=1/C17H22N2O/c20-13-9-12-5-6-17-15(7-8-19(10-12)11-13)14-3-1-2-4-16(14)18-17/h1-4,12-13,18,20H,5-11H2/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6872 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.34627	SlogP: 0.92224	Reactive groups: 0

Topological Properties
Globularity: 0.312678	Sterimol/B1: 2.94106	Sterimol/B2: 3.41262	Sterimol/B3: 5.1502
Sterimol/B4: 6.27088	Sterimol/L: 12.5206

Surface and Volume Properties
Accessible surface: 483.468	Positive charged surface: 368.191	Negative charged surface: 111.18	Volume: 279.125
Hydrophobic surface: 395.986	Hydrophilic surface: 87.482

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:

MMs02247025
NCID-ZINC01592513