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MMsINC code: MMs01058226

Type: Neutral
Formula: C₂₀H₂₃ClN₆

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C20H23ClN6/c21-15-5-7-16(8-6-15)25-10-12-26(13-11-25)19-18-20(23-14-22-19)27-9-3-1-2-4-17(27)24-18/h5-8,14H,1-4,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.972 kcal/mol

Physical Properties
Molecular Weight: 382.899 g/mol	logS: -4.8305	SlogP: 3.79907	Reactive groups: 0

Topological Properties
Globularity: 0.0409224	Sterimol/B1: 2.27847	Sterimol/B2: 2.94902	Sterimol/B3: 4.49308
Sterimol/B4: 7.39617	Sterimol/L: 19.2419

Surface and Volume Properties
Accessible surface: 634.073	Positive charged surface: 454.21	Negative charged surface: 179.863	Volume: 359.125
Hydrophobic surface: 541.959	Hydrophilic surface: 92.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.