MMsINC Database Search


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MMsINC code: MMs02300402

Type: Neutral
Formula: C₁₈H₂₄NO₂+

SMILES:

O(C)c1ccc(cc1)C[N+](Cc1ccc(OC)cc1)(C)C

InChI:

InChI=1/C18H24NO2/c1-19(2,13-15-5-9-17(20-3)10-6-15)14-16-7-11-18(21-4)12-8-16/h5-12H,13-14H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.992 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -2.99461	SlogP: 4.0132	Reactive groups: 0

Topological Properties
Globularity: 0.111995	Sterimol/B1: 2.97916	Sterimol/B2: 3.85188	Sterimol/B3: 4.02126
Sterimol/B4: 5.38361	Sterimol/L: 17.5602

Surface and Volume Properties
Accessible surface: 544.459	Positive charged surface: 423.988	Negative charged surface: 120.472	Volume: 302.25
Hydrophobic surface: 485.63	Hydrophilic surface: 58.829

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.