MMsINC Database Search


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MMsINC code: MMs02301932

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)C(C(O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H23NO2/c21-19(17-9-5-2-6-10-17)18(20-11-13-22-14-12-20)15-16-7-3-1-4-8-16/h1-10,18-19,21H,11-15H2/p+1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.383 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.15025	SlogP: 1.34187	Reactive groups: 0

Topological Properties
Globularity: 0.20148	Sterimol/B1: 3.28337	Sterimol/B2: 3.93175	Sterimol/B3: 4.37467
Sterimol/B4: 5.91496	Sterimol/L: 14.8511

Surface and Volume Properties
Accessible surface: 540.474	Positive charged surface: 372.055	Negative charged surface: 168.419	Volume: 316.25
Hydrophobic surface: 480.281	Hydrophilic surface: 60.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02301931
NCID-ZINC01665781