MMsINC Database Search


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MMsINC code: MMs02304936

Type: Neutral
Formula: C₂₀H₂₄N+

SMILES:

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

InChI:

InChI=1/C20H23N/c1-3-15-21(16-4-2)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h3-14,20H,1-2,15-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6037 kcal/mol

Physical Properties
Molecular Weight: 278.419 g/mol	logS: -4.05377	SlogP: 3.32277	Reactive groups: 0

Topological Properties
Globularity: 0.290415	Sterimol/B1: 2.18356	Sterimol/B2: 3.10072	Sterimol/B3: 5.3115
Sterimol/B4: 9.24279	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 539.069	Positive charged surface: 328.278	Negative charged surface: 210.791	Volume: 323.625
Hydrophobic surface: 458.327	Hydrophilic surface: 80.742

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

MMs02304937
NCID-ZINC01668857