MMsINC Database Search


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MMsINC code: MMs01836692

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C22H21ClN4/c23-17-6-7-19-18(13-17)20-21(26-19)22(25-14-24-20)27-10-8-16(9-11-27)12-15-4-2-1-3-5-15/h1-7,13-14,16,26H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7218 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -6.13761	SlogP: 5.22357	Reactive groups: 0

Topological Properties
Globularity: 0.0518774	Sterimol/B1: 2.64774	Sterimol/B2: 2.80051	Sterimol/B3: 4.62069
Sterimol/B4: 8.00505	Sterimol/L: 18.4672

Surface and Volume Properties
Accessible surface: 631.223	Positive charged surface: 374.988	Negative charged surface: 250.72	Volume: 359.125
Hydrophobic surface: 543.939	Hydrophilic surface: 87.284

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: 0

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Ions/Tautomers related molecules: no related molecules available.