MMsINC Database Search


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MMsINC code: MMs00378236

Type: Neutral
Formula: C₂₁H₂₅ClN₆

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H25ClN6/c1-26-13-15-27(16-14-26)20(18-7-9-19(22)10-8-18)21-23-24-25-28(21)12-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5808 kcal/mol

Physical Properties
Molecular Weight: 396.926 g/mol	logS: -3.31103	SlogP: 3.26787	Reactive groups: 0

Topological Properties
Globularity: 0.202699	Sterimol/B1: 2.44719	Sterimol/B2: 3.9654	Sterimol/B3: 6.38224
Sterimol/B4: 11.8136	Sterimol/L: 15.156

Surface and Volume Properties
Accessible surface: 658.405	Positive charged surface: 380.448	Negative charged surface: 245.574	Volume: 384.375
Hydrophobic surface: 621.375	Hydrophilic surface: 37.03

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

MMs00378238
ASINEX-ZINC04847915