MMsINC Database Search


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MMsINC code: MMs02847811

Type: Neutral
Formula: C₁₉H₂₄NO₂+

SMILES:

O(CC[N+](O)(C)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C19H24NO2/c1-20(2,21)13-14-22-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10,19,21H,11-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.419 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.79167	SlogP: 3.45224	Reactive groups: 0

Topological Properties
Globularity: 0.167032	Sterimol/B1: 2.5512	Sterimol/B2: 4.67392	Sterimol/B3: 6.15937
Sterimol/B4: 6.20182	Sterimol/L: 12.748

Surface and Volume Properties
Accessible surface: 522.832	Positive charged surface: 385.094	Negative charged surface: 137.738	Volume: 309.5
Hydrophobic surface: 464.464	Hydrophilic surface: 58.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.