MMsINC Database Search


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MMsINC code: MMs00432007

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O(CC(O)C[NH2+]Cc1ccccc1)c1ccccc1CC=C

InChI:

InChI=1/C19H23NO2/c1-2-8-17-11-6-7-12-19(17)22-15-18(21)14-20-13-16-9-4-3-5-10-16/h2-7,9-12,18,20-21H,1,8,13-15H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4204 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.90133	SlogP: 2.18477	Reactive groups: 0

Topological Properties
Globularity: 0.0525766	Sterimol/B1: 2.097	Sterimol/B2: 2.80678	Sterimol/B3: 4.947
Sterimol/B4: 8.45369	Sterimol/L: 18.2824

Surface and Volume Properties
Accessible surface: 615.498	Positive charged surface: 399.106	Negative charged surface: 216.391	Volume: 321
Hydrophobic surface: 510.122	Hydrophilic surface: 105.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00432006
ASINEX-ZINC05002628