MMsINC Database Search


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MMsINC code: MMs03495880

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

OC(C(C[NH+]1CCCCC1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-18(17-22-15-9-4-10-16-22)21(23,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,23H,4,9-10,15-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4682 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -3.95499	SlogP: 2.9389	Reactive groups: 0

Topological Properties
Globularity: 0.164948	Sterimol/B1: 2.47738	Sterimol/B2: 2.99569	Sterimol/B3: 5.19513
Sterimol/B4: 8.63107	Sterimol/L: 15.1957

Surface and Volume Properties
Accessible surface: 583.105	Positive charged surface: 402.51	Negative charged surface: 180.595	Volume: 343.875
Hydrophobic surface: 536.5	Hydrophilic surface: 46.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03495879
PUBCHEM-ZINC06020733