MMsINC Database Search


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MMsINC code: MMs00378237

Type: Tautomer
Formula: C₂₁H₂₇ClN₆+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](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/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.506 kcal/mol

Physical Properties
Molecular Weight: 398.942 g/mol	logS: -3.26225	SlogP: 0.43367	Reactive groups: 0

Topological Properties
Globularity: 0.254581	Sterimol/B1: 2.75379	Sterimol/B2: 3.6625	Sterimol/B3: 6.99774
Sterimol/B4: 9.16082	Sterimol/L: 15.8803

Surface and Volume Properties
Accessible surface: 656.632	Positive charged surface: 402.35	Negative charged surface: 220.733	Volume: 395.375
Hydrophobic surface: 563.558	Hydrophilic surface: 93.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00378236
ASINEX-ZINC04847915