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MMsINC code: MMs00911980

Type: Ionized
Formula: C₂₀H₃₁ClN₃O+

SMILES:

Clc1ccc(cc1)C(N1CC[NH+](CC1)CC)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H30ClN3O/c1-2-23-12-14-24(15-13-23)19(16-8-10-17(21)11-9-16)20(25)22-18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7024 kcal/mol

Physical Properties
Molecular Weight: 364.941 g/mol	logS: -3.98388	SlogP: 2.1459	Reactive groups: 0

Topological Properties
Globularity: 0.0742867	Sterimol/B1: 2.31381	Sterimol/B2: 3.3034	Sterimol/B3: 4.22319
Sterimol/B4: 11.9857	Sterimol/L: 16.2505

Surface and Volume Properties
Accessible surface: 659.63	Positive charged surface: 475.789	Negative charged surface: 183.841	Volume: 373.5
Hydrophobic surface: 587.212	Hydrophilic surface: 72.418

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:

MMs00911979
CHEMDIV-ZINC03626248