MMsINC Database Search


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MMsINC code: MMs01510628

Type: Neutral
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)Nc1c(cccc1CC)CC

InChI:

InChI=1/C18H21N3O2/c1-3-13-7-5-8-14(4-2)17(13)20-16(22)12-21-10-6-9-15(11-21)18(19)23/h5-11H,3-4,12H2,1-2H3,(H2-,19,20,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2766 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.59629	SlogP: 2.10284	Reactive groups: 0

Topological Properties
Globularity: 0.123713	Sterimol/B1: 2.47063	Sterimol/B2: 2.89053	Sterimol/B3: 5.09405
Sterimol/B4: 9.10431	Sterimol/L: 14.8129

Surface and Volume Properties
Accessible surface: 572.109	Positive charged surface: 377.646	Negative charged surface: 194.463	Volume: 312.75
Hydrophobic surface: 374.425	Hydrophilic surface: 197.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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.