MMsINC Database Search


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MMsINC code: MMs00230400

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[NH2+](C(CC=C)(C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N/c1-3-14-18(2,17-12-8-5-9-13-17)19-15-16-10-6-4-7-11-16/h3-13,19H,1,14-15H2,2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3919 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.8877	SlogP: 3.8194	Reactive groups: 0

Topological Properties
Globularity: 0.222441	Sterimol/B1: 2.02615	Sterimol/B2: 4.29777	Sterimol/B3: 4.63176
Sterimol/B4: 6.78054	Sterimol/L: 14.5339

Surface and Volume Properties
Accessible surface: 521.17	Positive charged surface: 312.783	Negative charged surface: 208.387	Volume: 291.5
Hydrophobic surface: 458.357	Hydrophilic surface: 62.813

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00230401
ASINEX-ZINC01187548