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MMsINC code: MMs00100840

Type: Ionized
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1ccc(cc1)C)CC

InChI:

InChI=1/C18H26N2O3/c1-3-23-18(22)15-5-4-11-20(13-15)12-10-17(21)19-16-8-6-14(2)7-9-16/h6-9,15H,3-5,10-13H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5803 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -2.86055	SlogP: 1.18162	Reactive groups: 0

Topological Properties
Globularity: 0.0260449	Sterimol/B1: 2.54891	Sterimol/B2: 3.08574	Sterimol/B3: 4.5117
Sterimol/B4: 5.48792	Sterimol/L: 21.875

Surface and Volume Properties
Accessible surface: 635.508	Positive charged surface: 461.429	Negative charged surface: 174.079	Volume: 333.125
Hydrophobic surface: 517.801	Hydrophilic surface: 117.707

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:

MMs00100839
ASINEX-ZINC00256636