MMsINC Database Search


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MMsINC code: MMs03704556

Type: Ionized
Formula: C₁₆H₁₈N₃O₂+

SMILES:

OC(=O)C1[NH+](CCC1)C(c1ccncc1)c1ncccc1

InChI:

InChI=1/C16H17N3O2/c20-16(21)14-5-3-11-19(14)15(12-6-9-17-10-7-12)13-4-1-2-8-18-13/h1-2,4,6-10,14-15H,3,5,11H2,(H,20,21)/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.693 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -1.1847	SlogP: 0.7934	Reactive groups: 0

Topological Properties
Globularity: 0.258369	Sterimol/B1: 2.54902	Sterimol/B2: 3.10012	Sterimol/B3: 5.25695
Sterimol/B4: 8.59485	Sterimol/L: 11.7537

Surface and Volume Properties
Accessible surface: 502.28	Positive charged surface: 362.055	Negative charged surface: 140.224	Volume: 280
Hydrophobic surface: 404.229	Hydrophilic surface: 98.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03704555
PUBCHEM-ZINC06393726