MMsINC Database Search


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MMsINC code: MMs00706901

Type: Neutral
Formula: C₁₈H₂₂ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCCCO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H22ClN5O3/c1-22-15-14(16(26)23(2)18(22)27)24(11-12-7-3-4-8-13(12)19)17(21-15)20-9-5-6-10-25/h3-4,7-8,25H,5-6,9-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.90397 kcal/mol

Physical Properties
Molecular Weight: 391.859 g/mol	logS: -3.78972	SlogP: 2.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0675571	Sterimol/B1: 2.24389	Sterimol/B2: 2.52987	Sterimol/B3: 4.85962
Sterimol/B4: 10.7172	Sterimol/L: 17.292

Surface and Volume Properties
Accessible surface: 630.936	Positive charged surface: 460.355	Negative charged surface: 170.581	Volume: 354.125
Hydrophobic surface: 482.018	Hydrophilic surface: 148.918

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.