MMsINC Database Search


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MMsINC code: MMs02846109

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

O=C(N(CCCC)CC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H26N2O/c1-4-5-13-21(15-14-20(2)3)19(22)18-12-8-10-16-9-6-7-11-17(16)18/h6-12H,4-5,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6626 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.2206	SlogP: 2.2266	Reactive groups: 0

Topological Properties
Globularity: 0.188189	Sterimol/B1: 2.24682	Sterimol/B2: 4.69823	Sterimol/B3: 5.04585
Sterimol/B4: 8.68037	Sterimol/L: 15.2911

Surface and Volume Properties
Accessible surface: 595.991	Positive charged surface: 433.065	Negative charged surface: 155.85	Volume: 332.375
Hydrophobic surface: 496.654	Hydrophilic surface: 99.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02846108
PUBCHEM-ZINC02005785