MMsINC Database Search


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MMsINC code: MMs00885417

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCCC)-c2ccccc2)ccc1C

InChI:

InChI=1/C22H21ClN4/c1-3-11-24-21-20-18(16-7-5-4-6-8-16)13-27(22(20)26-14-25-21)17-10-9-15(2)19(23)12-17/h4-10,12-14H,3,11H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8839 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.49041	SlogP: 5.87122	Reactive groups: 0

Topological Properties
Globularity: 0.0410789	Sterimol/B1: 3.18699	Sterimol/B2: 3.53162	Sterimol/B3: 3.9643
Sterimol/B4: 8.31774	Sterimol/L: 18.2019

Surface and Volume Properties
Accessible surface: 644.72	Positive charged surface: 390.052	Negative charged surface: 249.384	Volume: 367.375
Hydrophobic surface: 553.662	Hydrophilic surface: 91.058

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.