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MMsINC code: MMs02049486

Type: Ionized
Formula: C₁₉H₂₈ClN₄O₂+

SMILES:

Clc1ccc(N2CC(NC(=O)NCCC[NH+]3CCCCC3)CC2=O)cc1

InChI:

InChI=1/C19H27ClN4O2/c20-15-5-7-17(8-6-15)24-14-16(13-18(24)25)22-19(26)21-9-4-12-23-10-2-1-3-11-23/h5-8,16H,1-4,9-14H2,(H2,21,22,26)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.03119 kcal/mol

Physical Properties
Molecular Weight: 379.912 g/mol	logS: -3.08924	SlogP: 1.2034	Reactive groups: 1

Topological Properties
Globularity: 0.0616492	Sterimol/B1: 3.1429	Sterimol/B2: 4.26719	Sterimol/B3: 4.53925
Sterimol/B4: 5.97495	Sterimol/L: 20.5932

Surface and Volume Properties
Accessible surface: 681.551	Positive charged surface: 468.462	Negative charged surface: 213.089	Volume: 371.5
Hydrophobic surface: 561.196	Hydrophilic surface: 120.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02049485
IFLAB-ZINC04374403