MMsINC Database Search


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MMsINC code: MMs00876000

Type: Ionized
Formula: C₂₂H₂₄ClN₄O+

SMILES:

Clc1cc(Nc2ncc(c3c2cccc3)C(=O)N2CC[NH+](CC2)C)ccc1C

InChI:

InChI=1/C22H23ClN4O/c1-15-7-8-16(13-20(15)23)25-21-18-6-4-3-5-17(18)19(14-24-21)22(28)27-11-9-26(2)10-12-27/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.194 kcal/mol

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -4.89344	SlogP: 2.91072	Reactive groups: 0

Topological Properties
Globularity: 0.0736694	Sterimol/B1: 2.90391	Sterimol/B2: 4.03306	Sterimol/B3: 4.81703
Sterimol/B4: 8.24839	Sterimol/L: 19.0648

Surface and Volume Properties
Accessible surface: 665.404	Positive charged surface: 434.126	Negative charged surface: 223.597	Volume: 384.25
Hydrophobic surface: 570.099	Hydrophilic surface: 95.305

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

search links for this molecule:

Parent related molecule:

MMs00875999
CHEMDIV-ZINC02455976