MMsINC Database Search


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MMsINC code: MMs01394311

Type: Neutral
Formula: C₂₀H₂₄ClN₅O

SMILES:

Clc1ccccc1N1CCN(CC1)Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C20H24ClN5O/c21-16-5-1-3-7-18(16)25-12-10-24(11-13-25)15-26-19-8-4-2-6-17(19)23-20(26)22-9-14-27/h1-8,27H,9-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.948 kcal/mol

Physical Properties
Molecular Weight: 385.899 g/mol	logS: -4.10252	SlogP: 3.14	Reactive groups: 0

Topological Properties
Globularity: 0.123946	Sterimol/B1: 2.54368	Sterimol/B2: 3.02968	Sterimol/B3: 5.3237
Sterimol/B4: 9.92385	Sterimol/L: 15.867

Surface and Volume Properties
Accessible surface: 652.539	Positive charged surface: 426.707	Negative charged surface: 225.833	Volume: 369.375
Hydrophobic surface: 556.875	Hydrophilic surface: 95.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.