MMsINC Database Search


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MMsINC code: MMs02302499

Type: Neutral
Formula: C₁₈H₂₄NO+

SMILES:

OC(C[n+]1ccc(cc1)CCCCC)c1ccccc1

InChI:

InChI=1/C18H24NO/c1-2-3-5-8-16-11-13-19(14-12-16)15-18(20)17-9-6-4-7-10-17/h4,6-7,9-14,18,20H,2-3,5,8,15H2,1H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3142 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -4.09652	SlogP: 3.80227	Reactive groups: 0

Topological Properties
Globularity: 0.0280822	Sterimol/B1: 2.56685	Sterimol/B2: 3.63436	Sterimol/B3: 3.71874
Sterimol/B4: 3.7643	Sterimol/L: 19.8329

Surface and Volume Properties
Accessible surface: 567.763	Positive charged surface: 396.802	Negative charged surface: 170.961	Volume: 299.625
Hydrophobic surface: 481.416	Hydrophilic surface: 86.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.