MMsINC Database Search


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MMsINC code: MMs02356186

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[N+](Cc1[nH]c2c(c1)cccc2)(C)(C)C

InChI:

InChI=1/C12H17N2/c1-14(2,3)9-11-8-10-6-4-5-7-12(10)13-11/h4-8,13H,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.996 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.56877	SlogP: 2.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0899095	Sterimol/B1: 2.62188	Sterimol/B2: 2.69521	Sterimol/B3: 4.05057
Sterimol/B4: 5.21594	Sterimol/L: 12.6147

Surface and Volume Properties
Accessible surface: 409.8	Positive charged surface: 310.029	Negative charged surface: 94.6576	Volume: 207.625
Hydrophobic surface: 333.621	Hydrophilic surface: 76.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.