MMsINC Database Search


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MMsINC code: MMs03521017

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

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

InChI:

InChI=1/C9H12N/c1-10(2)8-9-6-4-3-5-7-9/h3-8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.662 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.35538	SlogP: 1.3776	Reactive groups: 0

Topological Properties
Globularity: 0.0346146	Sterimol/B1: 2.44946	Sterimol/B2: 2.49041	Sterimol/B3: 2.50587
Sterimol/B4: 5.30704	Sterimol/L: 11.0746

Surface and Volume Properties
Accessible surface: 343.361	Positive charged surface: 259.021	Negative charged surface: 84.3407	Volume: 152.375
Hydrophobic surface: 329.452	Hydrophilic surface: 13.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.