MMsINC Database Search


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MMsINC code: MMs00378230

Type: Neutral
Formula: C₂₀H₂₃ClN₆

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C20H23ClN6/c1-25-11-13-26(14-12-25)19(17-7-9-18(21)10-8-17)20-22-23-24-27(20)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.257 kcal/mol

Physical Properties
Molecular Weight: 382.899 g/mol	logS: -3.24956	SlogP: 3.0735	Reactive groups: 0

Topological Properties
Globularity: 0.17807	Sterimol/B1: 2.13242	Sterimol/B2: 3.60793	Sterimol/B3: 5.14535
Sterimol/B4: 11.0967	Sterimol/L: 15.1708

Surface and Volume Properties
Accessible surface: 609.341	Positive charged surface: 356.225	Negative charged surface: 220.225	Volume: 363.5
Hydrophobic surface: 564.344	Hydrophilic surface: 44.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00378231
ASINEX-ZINC04847913