MMsINC Database Search


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MMsINC code: MMs03028410

Type: Ionized
Formula: C₂₀H₂₈N₂+2

SMILES:

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

InChI:

InChI=1/C20H26N2/c1-18(16-19-8-4-2-5-9-19)22-14-12-21(13-15-22)17-20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.643 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -3.41086	SlogP: 0.86757	Reactive groups: 0

Topological Properties
Globularity: 0.0673628	Sterimol/B1: 2.4891	Sterimol/B2: 3.16991	Sterimol/B3: 4.39468
Sterimol/B4: 6.6789	Sterimol/L: 17.4784

Surface and Volume Properties
Accessible surface: 594.454	Positive charged surface: 412.78	Negative charged surface: 181.674	Volume: 335.375
Hydrophobic surface: 544.99	Hydrophilic surface: 49.464

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:

MMs03028409
PUBCHEM-ZINC03632959