MMsINC Database Search


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MMsINC code: MMs02249401

Type: Ionized
Formula: C₁₉H₃₄NO+

SMILES:

OC(C([NH+](CC)CC)CCCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H33NO/c1-6-9-10-18(20(7-2)8-3)19(21)17-13-11-16(12-14-17)15(4)5/h11-15,18-19,21H,6-10H2,1-5H3/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8702 kcal/mol

Physical Properties
Molecular Weight: 292.487 g/mol	logS: -4.7476	SlogP: 3.4224	Reactive groups: 0

Topological Properties
Globularity: 0.141397	Sterimol/B1: 3.22793	Sterimol/B2: 3.89056	Sterimol/B3: 4.97206
Sterimol/B4: 6.05718	Sterimol/L: 17.4191

Surface and Volume Properties
Accessible surface: 587.16	Positive charged surface: 440.963	Negative charged surface: 146.197	Volume: 345.25
Hydrophobic surface: 447.685	Hydrophilic surface: 139.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02249400
NCID-ZINC01595073