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MMsINC code: MMs00100862

Type: Ionized
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C18H26N2O3/c1-3-23-18(22)15-8-6-11-20(13-15)12-10-17(21)19-16-9-5-4-7-14(16)2/h4-5,7,9,15H,3,6,8,10-13H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1597 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -2.5471	SlogP: 1.18162	Reactive groups: 0

Topological Properties
Globularity: 0.035082	Sterimol/B1: 2.49636	Sterimol/B2: 4.24482	Sterimol/B3: 4.66003
Sterimol/B4: 4.97428	Sterimol/L: 20.9212

Surface and Volume Properties
Accessible surface: 627.79	Positive charged surface: 452.012	Negative charged surface: 175.778	Volume: 331.75
Hydrophobic surface: 522.5	Hydrophilic surface: 105.29

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00100861
ASINEX-ZINC00256737