MMsINC Database Search


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MMsINC code: MMs00362826

Type: Neutral
Formula: C₁₉H₂₄N+

SMILES:

[NH2+](C(CC=C)(C)c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C19H23N/c1-4-14-19(3,18-12-10-16(2)11-13-18)20-15-17-8-6-5-7-9-17/h4-13,20H,1,14-15H2,2-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5713 kcal/mol

Physical Properties
Molecular Weight: 266.408 g/mol	logS: -4.36162	SlogP: 4.12782	Reactive groups: 0

Topological Properties
Globularity: 0.186733	Sterimol/B1: 2.18486	Sterimol/B2: 4.7046	Sterimol/B3: 4.73235
Sterimol/B4: 6.6769	Sterimol/L: 15.2244

Surface and Volume Properties
Accessible surface: 548.127	Positive charged surface: 333.512	Negative charged surface: 214.615	Volume: 308.25
Hydrophobic surface: 485.64	Hydrophilic surface: 62.487

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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Ions/Tautomers related molecules

MMs00362827
ASINEX-ZINC04713341