MMsINC Database Search


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MMsINC code: MMs03262281

Type: Neutral
Formula: C₁₃H₁₇N₂O+

SMILES:

O=C(N)C[N+]=1c2c(cccc2)C(C)(C)C=1C

InChI:

InChI=1/C13H16N2O/c1-9-13(2,3)10-6-4-5-7-11(10)15(9)8-12(14)16/h4-7H,8H2,1-3H3,(H-,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7533 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -2.58347	SlogP: 1.568	Reactive groups: 0

Topological Properties
Globularity: 0.169403	Sterimol/B1: 1.99186	Sterimol/B2: 3.25093	Sterimol/B3: 3.92232
Sterimol/B4: 8.53983	Sterimol/L: 11.1387

Surface and Volume Properties
Accessible surface: 428.096	Positive charged surface: 285.843	Negative charged surface: 142.253	Volume: 224.75
Hydrophobic surface: 291.121	Hydrophilic surface: 136.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.