MMsINC Database Search


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MMsINC code: MMs03402489

Type: Neutral
Formula: C₁₉H₂₃N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O/c1-3-4-13-21-18-8-6-5-7-17(18)20-19(21)14-22-16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3585 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -4.84242	SlogP: 4.67572	Reactive groups: 0

Topological Properties
Globularity: 0.0356059	Sterimol/B1: 2.13008	Sterimol/B2: 2.51908	Sterimol/B3: 4.08356
Sterimol/B4: 10.2435	Sterimol/L: 16.7154

Surface and Volume Properties
Accessible surface: 586.448	Positive charged surface: 391.785	Negative charged surface: 194.663	Volume: 314.25
Hydrophobic surface: 506.898	Hydrophilic surface: 79.55

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