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MMsINC code: MMs00691067

Type: Tautomer
Formula: C₂₃H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H30N2/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21/h3-13,20H,14-19H2,1-2H3/p+2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.219 kcal/mol

Physical Properties
Molecular Weight: 336.523 g/mol	logS: -5.03236	SlogP: 2.0732	Reactive groups: 0

Topological Properties
Globularity: 0.067719	Sterimol/B1: 3.56689	Sterimol/B2: 3.7142	Sterimol/B3: 4.26947
Sterimol/B4: 7.25015	Sterimol/L: 19.2449

Surface and Volume Properties
Accessible surface: 681.522	Positive charged surface: 497.448	Negative charged surface: 184.075	Volume: 385.625
Hydrophobic surface: 591.567	Hydrophilic surface: 89.955

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:

MMs00691066
CHEMBRIDGE-ZINC01227231