MMsINC Database Search


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MMsINC code: MMs02301930

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

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

InChI:

InChI=1/C19H23NO2/c21-18(15-20-11-13-22-14-12-20)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19,21H,11-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.293 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.02481	SlogP: 1.0945	Reactive groups: 0

Topological Properties
Globularity: 0.127998	Sterimol/B1: 2.19423	Sterimol/B2: 3.656	Sterimol/B3: 3.74153
Sterimol/B4: 9.40666	Sterimol/L: 14.0821

Surface and Volume Properties
Accessible surface: 563.933	Positive charged surface: 396.965	Negative charged surface: 166.967	Volume: 315.625
Hydrophobic surface: 512.517	Hydrophilic surface: 51.416

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:

MMs02301929
NCID-ZINC01665780