MMsINC Database Search


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MMsINC code: MMs02323007

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

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

InChI:

InChI=1/C19H23NO2/c1-3-20(4-2)14-15-22-18-12-10-17(11-13-18)19(21)16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0741 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -4.03599	SlogP: 2.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0821046	Sterimol/B1: 2.51585	Sterimol/B2: 2.92142	Sterimol/B3: 5.81729
Sterimol/B4: 6.34487	Sterimol/L: 16.9527

Surface and Volume Properties
Accessible surface: 597.44	Positive charged surface: 393.445	Negative charged surface: 203.995	Volume: 321.75
Hydrophobic surface: 506.034	Hydrophilic surface: 91.406

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

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:

MMs02323006
NCID-ZINC01690792