MMsINC Database Search


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MMsINC code: MMs03946110

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

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

InChI:

InChI=1/C18H20N2O/c1-13(2)20-17-7-5-4-6-16(17)19-18(20)12-21-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1374 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.45264	SlogP: 4.28562	Reactive groups: 0

Topological Properties
Globularity: 0.0320884	Sterimol/B1: 3.62417	Sterimol/B2: 3.62443	Sterimol/B3: 4.69361
Sterimol/B4: 5.51979	Sterimol/L: 16.8408

Surface and Volume Properties
Accessible surface: 556.215	Positive charged surface: 352.025	Negative charged surface: 204.19	Volume: 296.25
Hydrophobic surface: 469.521	Hydrophilic surface: 86.694

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.