MMsINC Database Search


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MMsINC code: MMs00381490

Type: Neutral
Formula: C₂₀H₃₂ClN₆+

SMILES:

Clc1cc(N2CC[NH+](CC2)C(CC)c2nnnn2C(CC)(C)C)c(cc1)C

InChI:

InChI=1/C20H31ClN6/c1-6-17(19-22-23-24-27(19)20(4,5)7-2)25-10-12-26(13-11-25)18-14-16(21)9-8-15(18)3/h8-9,14,17H,6-7,10-13H2,1-5H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.379 kcal/mol

Physical Properties
Molecular Weight: 391.971 g/mol	logS: -3.38608	SlogP: 3.04322	Reactive groups: 0

Topological Properties
Globularity: 0.0813289	Sterimol/B1: 2.43402	Sterimol/B2: 3.37816	Sterimol/B3: 5.05778
Sterimol/B4: 8.63136	Sterimol/L: 18.378

Surface and Volume Properties
Accessible surface: 650.536	Positive charged surface: 390.176	Negative charged surface: 227.69	Volume: 399.375
Hydrophobic surface: 544.112	Hydrophilic surface: 106.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00381491
ASINEX-ZINC04850272