MMsINC Database Search


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MMsINC code: MMs00230060

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

O=C(CC[NH+]1CC(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO/c1-16-7-9-18(10-8-16)20(22)12-14-21-13-11-19(15-21)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.949 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -3.97367	SlogP: 2.64022	Reactive groups: 0

Topological Properties
Globularity: 0.0415528	Sterimol/B1: 3.39412	Sterimol/B2: 3.91591	Sterimol/B3: 4.19229
Sterimol/B4: 4.43858	Sterimol/L: 19.6097

Surface and Volume Properties
Accessible surface: 592.948	Positive charged surface: 391.396	Negative charged surface: 201.552	Volume: 320.5
Hydrophobic surface: 537.207	Hydrophilic surface: 55.741

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:

MMs00230059
ASINEX-ZINC01176725