MMsINC Database Search


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MMsINC code: MMs03739227

Type: Neutral
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(NCc1[nH]c2[n+](c1)ccc(c2)C)C(CC)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-17(15-7-5-4-6-8-15)19(23)20-12-16-13-22-10-9-14(2)11-18(22)21-16/h4-11,13,17H,3,12H2,1-2H3,(H,20,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1532 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.90223	SlogP: 3.13822	Reactive groups: 0

Topological Properties
Globularity: 0.072162	Sterimol/B1: 2.31232	Sterimol/B2: 3.88634	Sterimol/B3: 4.09745
Sterimol/B4: 6.71365	Sterimol/L: 18.8476

Surface and Volume Properties
Accessible surface: 608.613	Positive charged surface: 424.385	Negative charged surface: 184.228	Volume: 316.5
Hydrophobic surface: 475.431	Hydrophilic surface: 133.182

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

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Ions/Tautomers related molecules: no related molecules available.