MMsINC Database Search


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MMsINC code: MMs00821471

Type: Tautomer
Formula: C₂₃H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CCc2c(C1)cccc2

InChI:

InChI=1/C23H28N2/c1-2-7-20(8-3-1)9-6-14-24-15-17-25(18-16-24)23-13-12-21-10-4-5-11-22(21)19-23/h1-11,23H,12-19H2/p+2/b9-6+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.132 kcal/mol

Physical Properties
Molecular Weight: 334.507 g/mol	logS: -3.97511	SlogP: 1.04064	Reactive groups: 0

Topological Properties
Globularity: 0.032385	Sterimol/B1: 2.64368	Sterimol/B2: 3.0412	Sterimol/B3: 3.80328
Sterimol/B4: 6.39122	Sterimol/L: 20.9962

Surface and Volume Properties
Accessible surface: 655.604	Positive charged surface: 463.968	Negative charged surface: 191.637	Volume: 371.25
Hydrophobic surface: 607.292	Hydrophilic surface: 48.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00821470
CHEMBRIDGE-ZINC04989327