MMsINC Database Search


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MMsINC code: MMs02397072

Type: Ionized
Formula: C₁₅H₂₂NO₂+

SMILES:

OC1CC([NH+]2CCc3cc(O)ccc3C2)CCC1

InChI:

InChI=1/C15H21NO2/c17-14-3-1-2-13(9-14)16-7-6-11-8-15(18)5-4-12(11)10-16/h4-5,8,13-14,17-18H,1-3,6-7,9-10H2/p+1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5418 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -1.80724	SlogP: 0.90307	Reactive groups: 0

Topological Properties
Globularity: 0.0912995	Sterimol/B1: 2.46419	Sterimol/B2: 3.32312	Sterimol/B3: 3.97833
Sterimol/B4: 5.89251	Sterimol/L: 14.8976

Surface and Volume Properties
Accessible surface: 474.283	Positive charged surface: 347.416	Negative charged surface: 126.866	Volume: 256.75
Hydrophobic surface: 362.183	Hydrophilic surface: 112.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02397071
NCID-ZINC04721382