MMsINC Database Search


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MMsINC code: MMs00741538

Type: Neutral
Formula: C₁₉H₂₁N₂O+

SMILES:

O=C(C[n+]1c2c(n(C)c1C)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C19H21N2O/c1-4-15-9-11-16(12-10-15)19(22)13-21-14(2)20(3)17-7-5-6-8-18(17)21/h5-12H,4,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7738 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -4.64889	SlogP: 3.84509	Reactive groups: 0

Topological Properties
Globularity: 0.0556835	Sterimol/B1: 3.43485	Sterimol/B2: 3.97432	Sterimol/B3: 4.68109
Sterimol/B4: 5.84951	Sterimol/L: 16.6069

Surface and Volume Properties
Accessible surface: 568.402	Positive charged surface: 370.879	Negative charged surface: 197.523	Volume: 307.5
Hydrophobic surface: 480.91	Hydrophilic surface: 87.492

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

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Ions/Tautomers related molecules: no related molecules available.