MMsINC Database Search


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MMsINC code: MMs00885378

Type: Neutral
Formula: C₂₃H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCCCC2)-c2ccccc2)ccc1

InChI:

InChI=1/C23H21ClN4/c24-18-10-7-11-19(14-18)28-15-20(17-8-3-1-4-9-17)21-22(25-16-26-23(21)28)27-12-5-2-6-13-27/h1,3-4,7-11,14-16H,2,5-6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.158 kcal/mol

Physical Properties
Molecular Weight: 388.902 g/mol	logS: -7.68606	SlogP: 5.7312	Reactive groups: 0

Topological Properties
Globularity: 0.0926994	Sterimol/B1: 2.25426	Sterimol/B2: 3.7172	Sterimol/B3: 3.81819
Sterimol/B4: 9.33986	Sterimol/L: 16.5811

Surface and Volume Properties
Accessible surface: 624.206	Positive charged surface: 379.046	Negative charged surface: 242.156	Volume: 374
Hydrophobic surface: 558.164	Hydrophilic surface: 66.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.