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MMsINC code: MMs02621899

Type: Neutral
Formula: C₁₈H₂₁N₂O₃+

SMILES:

OC(=O)c1ccccc1C(=O)Nc1cc[n+](cc1)CCCCC

InChI:

InChI=1/C18H20N2O3/c1-2-3-6-11-20-12-9-14(10-13-20)19-17(21)15-7-4-5-8-16(15)18(22)23/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4797 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -3.49517	SlogP: 3.3812	Reactive groups: 0

Topological Properties
Globularity: 0.0327159	Sterimol/B1: 2.9738	Sterimol/B2: 4.27186	Sterimol/B3: 4.28347
Sterimol/B4: 5.54179	Sterimol/L: 19.7383

Surface and Volume Properties
Accessible surface: 601.888	Positive charged surface: 418.367	Negative charged surface: 183.521	Volume: 310.625
Hydrophobic surface: 429.57	Hydrophilic surface: 172.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02621900
PHARMEK-ZINC01777399