MMsINC Database Search


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MMsINC code: MMs03169501

Type: Neutral
Formula: C₁₇H₂₀NO+

SMILES:

O(CC)c1ccccc1\C=C\c1[n+](cccc1)CC

InChI:

InChI=1/C17H20NO/c1-3-18-14-8-7-10-16(18)13-12-15-9-5-6-11-17(15)19-4-2/h5-14H,3-4H2,1-2H3/q+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1235 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -3.10136	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0355416	Sterimol/B1: 2.11294	Sterimol/B2: 3.76184	Sterimol/B3: 3.95732
Sterimol/B4: 7.17701	Sterimol/L: 13.8596

Surface and Volume Properties
Accessible surface: 531.145	Positive charged surface: 351.791	Negative charged surface: 179.355	Volume: 275.125
Hydrophobic surface: 458.112	Hydrophilic surface: 73.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.