MMsINC Database Search


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MMsINC code: MMs00763273

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C1CCCC1

InChI:

InChI=1/C16H23N3O2/c20-19(21)16-7-5-14(6-8-16)13-17-9-11-18(12-10-17)15-3-1-2-4-15/h5-8,15H,1-4,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1534 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.04921	SlogP: 2.9214	Reactive groups: 0

Topological Properties
Globularity: 0.0651497	Sterimol/B1: 2.78017	Sterimol/B2: 3.46794	Sterimol/B3: 4.2659
Sterimol/B4: 5.53259	Sterimol/L: 16.7248

Surface and Volume Properties
Accessible surface: 538.604	Positive charged surface: 370.653	Negative charged surface: 167.951	Volume: 290.625
Hydrophobic surface: 448.393	Hydrophilic surface: 90.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00763274
CHEMBRIDGE-ZINC04143036