MMsINC Database Search


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MMsINC code: MMs02219365

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[NH+](Cc1ccccc1)(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H23N/c1-18(2,3)19(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4708 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.98147	SlogP: 3.603	Reactive groups: 0

Topological Properties
Globularity: 0.250515	Sterimol/B1: 2.23562	Sterimol/B2: 3.03064	Sterimol/B3: 4.64661
Sterimol/B4: 9.30137	Sterimol/L: 12.1419

Surface and Volume Properties
Accessible surface: 508.882	Positive charged surface: 318.241	Negative charged surface: 190.641	Volume: 293.125
Hydrophobic surface: 460.012	Hydrophilic surface: 48.87

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

MMs02219366
NCID-ZINC01555737