MMsINC Database Search


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MMsINC code: MMs01384192

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O=C(NC(C)c1ccccc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H22N2O/c1-15(16-7-3-2-4-8-16)20-19(22)14-21-12-11-17-9-5-6-10-18(17)13-21/h2-10,15H,11-14H2,1H3,(H,20,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6387 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.68349	SlogP: 1.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0671178	Sterimol/B1: 2.16106	Sterimol/B2: 2.64968	Sterimol/B3: 5.4326
Sterimol/B4: 6.71203	Sterimol/L: 16.9762

Surface and Volume Properties
Accessible surface: 585.698	Positive charged surface: 381.093	Negative charged surface: 204.605	Volume: 313.375
Hydrophobic surface: 515.229	Hydrophilic surface: 70.469

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

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Parent related molecule:

MMs01384191
ENAMINE-ZINC03342760