MMsINC Database Search


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MMsINC code: MMs02305025

Type: Neutral
Formula: C₂₁H₂₄N₂+2

SMILES:

[NH2+](C(C[NH3+])(c1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2/c22-17-21(19-12-6-2-7-13-19,20-14-8-3-9-15-20)23-16-18-10-4-1-5-11-18/h1-15,23H,16-17,22H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.726 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -4.30376	SlogP: 2.5136	Reactive groups: 0

Topological Properties
Globularity: 0.284943	Sterimol/B1: 3.14191	Sterimol/B2: 4.30892	Sterimol/B3: 5.50301
Sterimol/B4: 7.41743	Sterimol/L: 14.6578

Surface and Volume Properties
Accessible surface: 570.769	Positive charged surface: 362.537	Negative charged surface: 208.232	Volume: 335
Hydrophobic surface: 506.512	Hydrophilic surface: 64.257

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:

Ions/Tautomers related molecules

MMs02305027
NCID-ZINC01668934