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MMsINC code: MMs01438027

Type: Ionized
Formula: C₁₉H₂₄ClN₄O₂+

SMILES:

Clc1cc(NC(=O)C([NH+]2CCN(CC2)c2ncccc2)C)c(OC)cc1

InChI:

InChI=1/C19H23ClN4O2/c1-14(19(25)22-16-13-15(20)6-7-17(16)26-2)23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.935 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -3.49606	SlogP: 1.4757	Reactive groups: 0

Topological Properties
Globularity: 0.0592124	Sterimol/B1: 3.01612	Sterimol/B2: 3.92012	Sterimol/B3: 4.50126
Sterimol/B4: 8.2004	Sterimol/L: 18.7353

Surface and Volume Properties
Accessible surface: 652.474	Positive charged surface: 449.717	Negative charged surface: 202.757	Volume: 362.75
Hydrophobic surface: 571.01	Hydrophilic surface: 81.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01438026
ENAMINE-ZINC03431634