MMsINC Database Search


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MMsINC code: MMs00404745

Type: Tautomer
Formula: C₁₈H₃₀ClN₃+2

SMILES:

Clc1cc(N2CC[NH+](CC2)CC[NH+]2CCCCC2)c(cc1)C

InChI:

InChI=1/C18H28ClN3/c1-16-5-6-17(19)15-18(16)22-13-11-21(12-14-22)10-9-20-7-3-2-4-8-20/h5-6,15H,2-4,7-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.676 kcal/mol

Physical Properties
Molecular Weight: 323.912 g/mol	logS: -2.85704	SlogP: 0.42212	Reactive groups: 0

Topological Properties
Globularity: 0.0532395	Sterimol/B1: 2.37644	Sterimol/B2: 3.3764	Sterimol/B3: 3.65738
Sterimol/B4: 6.61962	Sterimol/L: 18.8325

Surface and Volume Properties
Accessible surface: 606.39	Positive charged surface: 448.4	Negative charged surface: 157.99	Volume: 339.625
Hydrophobic surface: 553.688	Hydrophilic surface: 52.702

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

MMs00404744
ASINEX-ZINC04926510