MMsINC Database Search


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MMsINC code: MMs02335240

Type: Tautomer
Formula: C₂₀H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1(C)C)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H26N2/c1-20(2)17-21(15-18-9-5-3-6-10-18)13-14-22(20)16-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.114 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.6766	SlogP: 1.4816	Reactive groups: 0

Topological Properties
Globularity: 0.182121	Sterimol/B1: 2.09271	Sterimol/B2: 3.22959	Sterimol/B3: 5.88199
Sterimol/B4: 7.40368	Sterimol/L: 14.3382

Surface and Volume Properties
Accessible surface: 571.579	Positive charged surface: 385.898	Negative charged surface: 185.681	Volume: 334.25
Hydrophobic surface: 514.972	Hydrophilic surface: 56.607

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:

MMs02335239
NCID-ZINC01706796