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MMsINC code: MMs02158778

Type: Ionized
Formula: C₁₇H₂₁Cl₂N₄O₃+

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(=O)NCCC[NH+](C)C

InChI:

InChI=1/C17H20Cl2N4O3/c1-10-13(16(24)21-17(25)20-8-5-9-23(2)3)15(22-26-10)14-11(18)6-4-7-12(14)19/h4,6-7H,5,8-9H2,1-3H3,(H2,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.2163 kcal/mol

Physical Properties
Molecular Weight: 400.286 g/mol	logS: -4.65831	SlogP: 1.93082	Reactive groups: 0

Topological Properties
Globularity: 0.059857	Sterimol/B1: 2.05913	Sterimol/B2: 4.47621	Sterimol/B3: 4.81777
Sterimol/B4: 10.4068	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 658.25	Positive charged surface: 389.492	Negative charged surface: 268.758	Volume: 358
Hydrophobic surface: 505.697	Hydrophilic surface: 152.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02158777
MAYBRIDGE-ZINC02151369