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MMsINC code: MMs00835085

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CCO)c1ccccc1CC=C

InChI:

InChI=1/C18H28N2O3/c1-2-5-16-6-3-4-7-18(16)23-15-17(22)14-20-10-8-19(9-11-20)12-13-21/h2-4,6-7,17,21-22H,1,5,8-15H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0586 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -2.10857	SlogP: -0.65243	Reactive groups: 0

Topological Properties
Globularity: 0.0387949	Sterimol/B1: 2.11784	Sterimol/B2: 3.052	Sterimol/B3: 4.35637
Sterimol/B4: 8.4977	Sterimol/L: 18.7617

Surface and Volume Properties
Accessible surface: 635.822	Positive charged surface: 484.848	Negative charged surface: 150.973	Volume: 340.625
Hydrophobic surface: 490.278	Hydrophilic surface: 145.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00835084
CHEMDIV-ZINC00166922