MMsINC Database Search


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MMsINC code: MMs02338249

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O(Cc1ccccc1)c1c2[nH]cc(c2ccc1)CC[NH+](C)C

InChI:

InChI=1/C19H22N2O/c1-21(2)12-11-16-13-20-19-17(16)9-6-10-18(19)22-14-15-7-4-3-5-8-15/h3-10,13,20H,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3834 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.40159	SlogP: 2.70027	Reactive groups: 0

Topological Properties
Globularity: 0.0560802	Sterimol/B1: 3.15965	Sterimol/B2: 4.15879	Sterimol/B3: 4.56716
Sterimol/B4: 4.7937	Sterimol/L: 18.3215

Surface and Volume Properties
Accessible surface: 600.048	Positive charged surface: 427.125	Negative charged surface: 168.104	Volume: 317.125
Hydrophobic surface: 493.648	Hydrophilic surface: 106.4

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

MMs02338248
NCID-ZINC01711137