MMsINC Database Search


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MMsINC code: MMs02349880

Type: Neutral
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(N(CC)CC)c1ccc[n+](c1)CC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.178 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.68735	SlogP: 2.3612	Reactive groups: 0

Topological Properties
Globularity: 0.0649967	Sterimol/B1: 2.32762	Sterimol/B2: 2.65301	Sterimol/B3: 4.70207
Sterimol/B4: 7.31247	Sterimol/L: 17.1488

Surface and Volume Properties
Accessible surface: 591.774	Positive charged surface: 397.134	Negative charged surface: 194.64	Volume: 317.5
Hydrophobic surface: 456.088	Hydrophilic surface: 135.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.