MMsINC Database Search


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MMsINC code: MMs02249399

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9802 kcal/mol

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

Topological Properties
Globularity: 0.137533	Sterimol/B1: 2.53863	Sterimol/B2: 3.7838	Sterimol/B3: 4.65883
Sterimol/B4: 6.72357	Sterimol/L: 17.4672

Surface and Volume Properties
Accessible surface: 584.136	Positive charged surface: 445.631	Negative charged surface: 138.505	Volume: 345.75
Hydrophobic surface: 455.254	Hydrophilic surface: 128.882

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:

MMs02249398
NCID-ZINC01595072