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PUBCHEM-ZINC06071881

MMsINC code: MMs03524746

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

[NH3+]C(Cc1ccccc1C)C

InChI:

InChI=1/C10H15N/c1-8-5-3-4-6-10(8)7-9(2)11/h3-6,9H,7,11H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5053 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.88801	SlogP: 1.16789	Reactive groups: 0

Topological Properties
Globularity: 0.148062	Sterimol/B1: 2.21606	Sterimol/B2: 3.11798	Sterimol/B3: 3.25993
Sterimol/B4: 6.4515	Sterimol/L: 11.187

Surface and Volume Properties
Accessible surface: 368.05	Positive charged surface: 256.801	Negative charged surface: 111.248	Volume: 176.75
Hydrophobic surface: 294.051	Hydrophilic surface: 73.999

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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Parent related molecule:

MMs03524745
PUBCHEM-ZINC06071881