MMsINC Database Search


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MMsINC code: MMs01956858

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1c2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1955 kcal/mol

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

Topological Properties
Globularity: 0.0527313	Sterimol/B1: 2.63768	Sterimol/B2: 2.89161	Sterimol/B3: 4.65568
Sterimol/B4: 7.91912	Sterimol/L: 17.3478

Surface and Volume Properties
Accessible surface: 626.495	Positive charged surface: 381.484	Negative charged surface: 239.496	Volume: 360
Hydrophobic surface: 544.8	Hydrophilic surface: 81.695

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.