MMsINC Database Search


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MMsINC code: MMs00233301

Type: Tautomer
Formula: C₂₀H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CCCCCC1

InChI:

InChI=1/C20H30N2/c1-2-7-13-20(12-6-1)22-17-15-21(16-18-22)14-8-11-19-9-4-3-5-10-19/h3-5,8-11,20H,1-2,6-7,12-18H2/p+2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.71 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.74646	SlogP: 1.206	Reactive groups: 0

Topological Properties
Globularity: 0.0497253	Sterimol/B1: 2.87608	Sterimol/B2: 3.42189	Sterimol/B3: 3.5171
Sterimol/B4: 6.17502	Sterimol/L: 18.9938

Surface and Volume Properties
Accessible surface: 601.861	Positive charged surface: 473.848	Negative charged surface: 128.013	Volume: 345.625
Hydrophobic surface: 556.127	Hydrophilic surface: 45.734

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

search links for this molecule:

Parent related molecule:

MMs00233300
ASINEX-ZINC01229430