MMsINC Database Search


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MMsINC code: MMs02812089

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OCC[NH+]1CCCCC1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4394 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.48748	SlogP: 2.2482	Reactive groups: 0

Topological Properties
Globularity: 0.34082	Sterimol/B1: 2.43473	Sterimol/B2: 2.98332	Sterimol/B3: 6.09408
Sterimol/B4: 8.59399	Sterimol/L: 13.0885

Surface and Volume Properties
Accessible surface: 545.787	Positive charged surface: 387.014	Negative charged surface: 158.774	Volume: 325.125
Hydrophobic surface: 503.247	Hydrophilic surface: 42.54

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:

MMs02812088
PUBCHEM-ZINC01481782