MMsINC Database Search


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MMsINC code: MMs01165454

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H23ClN4O/c1-15-7-6-8-16(13-15)26-20(21(27)23-11-12-25(2)3)14-19(24-26)17-9-4-5-10-18(17)22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.194 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -5.31473	SlogP: 2.37542	Reactive groups: 0

Topological Properties
Globularity: 0.0816552	Sterimol/B1: 2.69056	Sterimol/B2: 2.93913	Sterimol/B3: 5.54272
Sterimol/B4: 11.4522	Sterimol/L: 15.9312

Surface and Volume Properties
Accessible surface: 690.741	Positive charged surface: 442.337	Negative charged surface: 248.404	Volume: 383.625
Hydrophobic surface: 585.488	Hydrophilic surface: 105.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01165453
COMGENEX-ZINC04876240