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ENAMINE-ZINC03249316

MMsINC code: MMs01329707

Type: Tautomer
Formula: C₈H₁₃N₂+

SMILES:

[nH+]1ccccc1NC(C)C

InChI:

InChI=1/C8H12N2/c1-7(2)10-8-5-3-4-6-9-8/h3-7H,1-2H3,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0109 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.206 g/mol	logS: -0.86449	SlogP: 1.321	Reactive groups: 0

Topological Properties
Globularity: 0.0970888	Sterimol/B1: 2.3118	Sterimol/B2: 2.75692	Sterimol/B3: 4.10305
Sterimol/B4: 4.44844	Sterimol/L: 11.2649

Surface and Volume Properties
Accessible surface: 346.145	Positive charged surface: 259.238	Negative charged surface: 86.9065	Volume: 155.75
Hydrophobic surface: 244.727	Hydrophilic surface: 101.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01329706
ENAMINE-ZINC03249316