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MMsINC code: MMs03121427

Type: Ionized
Formula: C₂₃H₂₆ClN₄O+

SMILES:

Clc1cc(NC(=O)NCC[NH+]2CCN(CC2)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C23H25ClN4O/c24-19-7-4-8-20(17-19)26-23(29)25-11-12-27-13-15-28(16-14-27)22-10-3-6-18-5-1-2-9-21(18)22/h1-10,17H,11-16H2,(H2,25,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.073 kcal/mol

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -5.78445	SlogP: 3.0198	Reactive groups: 0

Topological Properties
Globularity: 0.0346827	Sterimol/B1: 2.097	Sterimol/B2: 2.60584	Sterimol/B3: 4.91134
Sterimol/B4: 7.09364	Sterimol/L: 22.3304

Surface and Volume Properties
Accessible surface: 706.184	Positive charged surface: 435.556	Negative charged surface: 262.068	Volume: 404.25
Hydrophobic surface: 610.365	Hydrophilic surface: 95.819

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

MMs03121426
PUBCHEM-ZINC04450911