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PUBCHEM-ZINC06070857

MMsINC code: MMs03523700

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

[NH+](Cc1ccc(cc1)C)(C)C

InChI:

InChI=1/C10H15N/c1-9-4-6-10(7-5-9)8-11(2)3/h4-7H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.134 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.70586	SlogP: 0.90592	Reactive groups: 0

Topological Properties
Globularity: 0.0958199	Sterimol/B1: 3.09164	Sterimol/B2: 3.36794	Sterimol/B3: 3.53513
Sterimol/B4: 3.65852	Sterimol/L: 12.1072

Surface and Volume Properties
Accessible surface: 384.237	Positive charged surface: 299.741	Negative charged surface: 84.4961	Volume: 179
Hydrophobic surface: 328.976	Hydrophilic surface: 55.261

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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Parent related molecule:

MMs03523699
PUBCHEM-ZINC06070857