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MMsINC code: MMs01968749

Type: Ionized
Formula: C₂₁H₃₅ClNO₂+

SMILES:

Clc1ccccc1CC(CC[NH2+]CCCOC)C1CC(OCC1)(C)C

InChI:

InChI=1/C21H34ClNO2/c1-21(2)16-19(10-14-25-21)17(9-12-23-11-6-13-24-3)15-18-7-4-5-8-20(18)22/h4-5,7-8,17,19,23H,6,9-16H2,1-3H3/p+1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4458 kcal/mol

Physical Properties
Molecular Weight: 368.969 g/mol	logS: -3.94503	SlogP: 3.69387	Reactive groups: 0

Topological Properties
Globularity: 0.0883068	Sterimol/B1: 2.50687	Sterimol/B2: 2.93441	Sterimol/B3: 5.82606
Sterimol/B4: 8.71111	Sterimol/L: 19.5606

Surface and Volume Properties
Accessible surface: 686.981	Positive charged surface: 514.107	Negative charged surface: 172.874	Volume: 392.375
Hydrophobic surface: 608.506	Hydrophilic surface: 78.475

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

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:

MMs01968748
IBS-ZINC06758247