MMsINC Database Search


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MMsINC code: MMs02854877

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](C(Cc1ccccc1)C)(C)(C)C

InChI:

InChI=1/C12H20N/c1-11(13(2,3)4)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0954 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -1.51463	SlogP: 2.32377	Reactive groups: 0

Topological Properties
Globularity: 0.146256	Sterimol/B1: 2.19966	Sterimol/B2: 2.60558	Sterimol/B3: 4.32507
Sterimol/B4: 5.14471	Sterimol/L: 12.3087

Surface and Volume Properties
Accessible surface: 401.533	Positive charged surface: 299.951	Negative charged surface: 101.582	Volume: 209.125
Hydrophobic surface: 336.553	Hydrophilic surface: 64.98

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

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.