MMsINC Database Search


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MMsINC code: MMs00756282

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C17H19N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.416 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.91715	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0780983	Sterimol/B1: 2.73992	Sterimol/B2: 3.05733	Sterimol/B3: 4.54336
Sterimol/B4: 5.86471	Sterimol/L: 16.7313

Surface and Volume Properties
Accessible surface: 541.881	Positive charged surface: 317.619	Negative charged surface: 224.262	Volume: 287.375
Hydrophobic surface: 440.479	Hydrophilic surface: 101.402

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

MMs00756283
CHEMBRIDGE-ZINC03880032