MMsINC Database Search


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MMsINC code: MMs00257066

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O=C(CCCC[NH+]1CC(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c23-21(19-11-5-2-6-12-19)13-7-8-15-22-16-14-20(17-22)18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1353 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -3.90329	SlogP: 3.112	Reactive groups: 0

Topological Properties
Globularity: 0.026203	Sterimol/B1: 2.84636	Sterimol/B2: 3.76958	Sterimol/B3: 4.048
Sterimol/B4: 4.22081	Sterimol/L: 21.6721

Surface and Volume Properties
Accessible surface: 632.007	Positive charged surface: 425.007	Negative charged surface: 207	Volume: 336.625
Hydrophobic surface: 573.378	Hydrophilic surface: 58.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00257065
ASINEX-ZINC01778374