MMsINC Database Search


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MMsINC code: MMs03065908

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O/c1-3-24-20-10-5-4-9-17(20)21-16(8-6-7-13-22)18-14-15(2)11-12-19(18)23-21/h4-5,9-12,14,23H,3,6-8,13,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2707 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -5.02701	SlogP: 4.10659	Reactive groups: 0

Topological Properties
Globularity: 0.317857	Sterimol/B1: 2.19529	Sterimol/B2: 2.26707	Sterimol/B3: 8.60362
Sterimol/B4: 10.5517	Sterimol/L: 14.6341

Surface and Volume Properties
Accessible surface: 650.139	Positive charged surface: 474.348	Negative charged surface: 170.593	Volume: 351.25
Hydrophobic surface: 524.209	Hydrophilic surface: 125.93

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

MMs03065907
PUBCHEM-ZINC03739630