MMsINC Database Search


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MMsINC code: MMs02821394

Type: Neutral
Formula: C₁₉H₂₄NO₂+

SMILES:

O(CCCC)c1ccc(cc1OC)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C19H24NO2/c1-4-5-14-22-18-9-8-17(15-19(18)21-3)7-6-16-10-12-20(2)13-11-16/h6-13,15H,4-5,14H2,1-3H3/q+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4799 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.0155	SlogP: 4.2282	Reactive groups: 0

Topological Properties
Globularity: 0.00774399	Sterimol/B1: 2.37988	Sterimol/B2: 2.51136	Sterimol/B3: 2.86503
Sterimol/B4: 8.02767	Sterimol/L: 20.3188

Surface and Volume Properties
Accessible surface: 625.442	Positive charged surface: 479.117	Negative charged surface: 146.326	Volume: 320.25
Hydrophobic surface: 530.217	Hydrophilic surface: 95.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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.