MMsINC Database Search


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MMsINC code: MMs00756227

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H23N3O2/c1-2-16-3-5-17(6-4-16)15-20-11-13-21(14-12-20)18-7-9-19(10-8-18)22(23)24/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.06 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.90629	SlogP: 3.74577	Reactive groups: 0

Topological Properties
Globularity: 0.0615897	Sterimol/B1: 3.39913	Sterimol/B2: 3.41005	Sterimol/B3: 3.99928
Sterimol/B4: 5.81144	Sterimol/L: 19.3088

Surface and Volume Properties
Accessible surface: 601.722	Positive charged surface: 370.662	Negative charged surface: 231.059	Volume: 323.25
Hydrophobic surface: 474.874	Hydrophilic surface: 126.848

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

MMs00756228
CHEMBRIDGE-ZINC03879720