MMsINC Database Search


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MMsINC code: MMs03142195

Type: Ionized
Formula: C₁₂H₁₈N+

SMILES:

[NH2+](C(C)c1ccccc1)CC1CC1

InChI:

InChI=1/C12H17N/c1-10(13-9-11-7-8-11)12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0535 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.05691	SlogP: 1.8165	Reactive groups: 0

Topological Properties
Globularity: 0.134267	Sterimol/B1: 1.969	Sterimol/B2: 3.20672	Sterimol/B3: 4.07275
Sterimol/B4: 6.14785	Sterimol/L: 13.2838

Surface and Volume Properties
Accessible surface: 432.751	Positive charged surface: 289.113	Negative charged surface: 143.638	Volume: 208.375
Hydrophobic surface: 359.158	Hydrophilic surface: 73.593

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:

MMs03142194
PUBCHEM-ZINC04616842