MMsINC Database Search


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MMsINC code: MMs00447884

Type: Neutral
Formula: C₁₅H₁₈N+

SMILES:

[NH+](C(c1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C15H17N/c1-16(2)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9594 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -2.99984	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.287788	Sterimol/B1: 2.45024	Sterimol/B2: 3.71567	Sterimol/B3: 3.87207
Sterimol/B4: 6.62855	Sterimol/L: 11.9645

Surface and Volume Properties
Accessible surface: 450.431	Positive charged surface: 313.073	Negative charged surface: 137.358	Volume: 243.375
Hydrophobic surface: 406.155	Hydrophilic surface: 44.276

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

MMs00447885
AURORAFEINCHEMIE-ZINC01038887