MMsINC Database Search


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MMsINC code: MMs01058407

Type: Neutral
Formula: C₂₀H₂₃ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3n4CCCCc4nc23)c(cc1)C

InChI:

InChI=1/C20H23ClN6/c1-14-5-6-15(21)12-16(14)25-8-10-26(11-9-25)19-18-20(23-13-22-19)27-7-3-2-4-17(27)24-18/h5-6,12-13H,2-4,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.993 kcal/mol

Physical Properties
Molecular Weight: 382.899 g/mol	logS: -4.7892	SlogP: 3.71739	Reactive groups: 0

Topological Properties
Globularity: 0.0651404	Sterimol/B1: 2.33244	Sterimol/B2: 5.13178	Sterimol/B3: 5.56251
Sterimol/B4: 6.79768	Sterimol/L: 18.1054

Surface and Volume Properties
Accessible surface: 636.199	Positive charged surface: 459.239	Negative charged surface: 176.96	Volume: 360.375
Hydrophobic surface: 549.19	Hydrophilic surface: 87.009

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.