MMsINC Database Search


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MMsINC code: MMs02523962

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCCC=1NCc1ccccc1

InChI:

InChI=1/C12H16N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-3,6-7H,4-5,8-10H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9651 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.03569	SlogP: 0.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0974063	Sterimol/B1: 3.19187	Sterimol/B2: 3.56584	Sterimol/B3: 3.79392
Sterimol/B4: 4.05328	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 433.869	Positive charged surface: 326.133	Negative charged surface: 107.736	Volume: 210.125
Hydrophobic surface: 386.618	Hydrophilic surface: 47.251

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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Ions/Tautomers related molecules

MMs02523963
NIH-ZINC02481699