MMsINC Database Search


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MMsINC code: MMs00562435

Type: Neutral
Formula: C₁₉H₂₃ClN₆O

SMILES:

Clc1nc(N2CCCCC2)c2n(Cc3ccccc3)c(nc2n1)NCCO

InChI:

InChI=1/C19H23ClN6O/c20-18-22-16-15(17(24-18)25-10-5-2-6-11-25)26(19(23-16)21-9-12-27)13-14-7-3-1-4-8-14/h1,3-4,7-8,27H,2,5-6,9-13H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9538 kcal/mol

Physical Properties
Molecular Weight: 386.887 g/mol	logS: -5.65836	SlogP: 3.1889	Reactive groups: 1

Topological Properties
Globularity: 0.140453	Sterimol/B1: 2.37073	Sterimol/B2: 3.50549	Sterimol/B3: 5.60677
Sterimol/B4: 10.647	Sterimol/L: 15.0049

Surface and Volume Properties
Accessible surface: 611.907	Positive charged surface: 404.197	Negative charged surface: 207.709	Volume: 361.5
Hydrophobic surface: 475.462	Hydrophilic surface: 136.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.