MMsINC Database Search


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MMsINC code: MMs01064100

Type: Neutral
Formula: C₁₈H₂₀ClN₅O

SMILES:

Clc1cc(OC)c(Nc2ncnc3n4CCCCCc4nc23)cc1C

InChI:

InChI=1/C18H20ClN5O/c1-11-8-13(14(25-2)9-12(11)19)22-17-16-18(21-10-20-17)24-7-5-3-4-6-15(24)23-16/h8-10H,3-7H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.721 kcal/mol

Physical Properties
Molecular Weight: 357.845 g/mol	logS: -4.86367	SlogP: 4.53309	Reactive groups: 0

Topological Properties
Globularity: 0.0309975	Sterimol/B1: 2.2885	Sterimol/B2: 2.79386	Sterimol/B3: 3.52771
Sterimol/B4: 8.77315	Sterimol/L: 17.568

Surface and Volume Properties
Accessible surface: 589.935	Positive charged surface: 429.504	Negative charged surface: 160.431	Volume: 328.75
Hydrophobic surface: 499.747	Hydrophilic surface: 90.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.