MMsINC Database Search


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MMsINC code: MMs00047413

Type: Neutral
Formula: C₁₈H₂₄NO+

SMILES:

OC(C([N+](Cc1ccccc1)(C)C)C)c1ccccc1

InChI:

InChI=1/C18H24NO/c1-15(18(20)17-12-8-5-9-13-17)19(2,3)14-16-10-6-4-7-11-16/h4-13,15,18,20H,14H2,1-3H3/q+1/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.351 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.01852	SlogP: 3.747	Reactive groups: 0

Topological Properties
Globularity: 0.0736204	Sterimol/B1: 2.36185	Sterimol/B2: 2.55264	Sterimol/B3: 4.53238
Sterimol/B4: 4.86462	Sterimol/L: 16.3833

Surface and Volume Properties
Accessible surface: 502.9	Positive charged surface: 321.148	Negative charged surface: 181.752	Volume: 291
Hydrophobic surface: 430.54	Hydrophilic surface: 72.36

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

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Ions/Tautomers related molecules: no related molecules available.