MMsINC Database Search


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MMsINC code: MMs03807257

Type: Ionized
Formula: C₁₂H₁₈N+

SMILES:

[NH3+]C(CC1CC1)Cc1ccccc1

InChI:

InChI=1/C12H17N/c13-12(9-11-6-7-11)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4738 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.54426	SlogP: 1.63967	Reactive groups: 0

Topological Properties
Globularity: 0.100764	Sterimol/B1: 2.83726	Sterimol/B2: 3.54806	Sterimol/B3: 3.64107
Sterimol/B4: 3.92682	Sterimol/L: 13.6876

Surface and Volume Properties
Accessible surface: 418.657	Positive charged surface: 293.132	Negative charged surface: 125.525	Volume: 205.5
Hydrophobic surface: 341.533	Hydrophilic surface: 77.124

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:

MMs03807256
PUBCHEM-ZINC06580741