MMsINC Database Search


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MMsINC code: MMs02380054

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

OCCN1CC([NH+](CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C20H26N2O/c1-17-16-21(14-15-23)12-13-22(17)20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,23H,12-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8156 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.17124	SlogP: 1.4528	Reactive groups: 0

Topological Properties
Globularity: 0.156485	Sterimol/B1: 3.097	Sterimol/B2: 3.31193	Sterimol/B3: 4.74571
Sterimol/B4: 8.60716	Sterimol/L: 13.9197

Surface and Volume Properties
Accessible surface: 579.309	Positive charged surface: 406.291	Negative charged surface: 173.017	Volume: 338.875
Hydrophobic surface: 518.334	Hydrophilic surface: 60.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02380053
NCID-ZINC02048494