MMsINC Database Search


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MMsINC code: MMs02644320

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-21(23)19-8-6-18(7-9-19)15-20-12-10-17(11-13-20)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9184 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.81809	SlogP: 4.31587	Reactive groups: 0

Topological Properties
Globularity: 0.0803779	Sterimol/B1: 2.87942	Sterimol/B2: 3.19122	Sterimol/B3: 3.94879
Sterimol/B4: 7.45055	Sterimol/L: 16.4037

Surface and Volume Properties
Accessible surface: 570.919	Positive charged surface: 337.35	Negative charged surface: 233.569	Volume: 313.625
Hydrophobic surface: 482.789	Hydrophilic surface: 88.13

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

MMs02644321
PUBCHEM-ZINC00239727