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MMsINC code: MMs03275121

Type: Ionized
Formula: C₂₀H₂₈N+

SMILES:

[NH+]1(Cc2ccccc2)C(CC=CC1CC(C)=C)CC(C)=C

InChI:

InChI=1/C20H27N/c1-16(2)13-19-11-8-12-20(14-17(3)4)21(19)15-18-9-6-5-7-10-18/h5-11,19-20H,1,3,12-15H2,2,4H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7051 kcal/mol

Physical Properties
Molecular Weight: 282.451 g/mol	logS: -3.81252	SlogP: 3.9674	Reactive groups: 0

Topological Properties
Globularity: 0.197112	Sterimol/B1: 2.31264	Sterimol/B2: 4.59476	Sterimol/B3: 5.25093
Sterimol/B4: 8.10474	Sterimol/L: 13.6336

Surface and Volume Properties
Accessible surface: 557.596	Positive charged surface: 355.868	Negative charged surface: 201.728	Volume: 333.125
Hydrophobic surface: 468.919	Hydrophilic surface: 88.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03275120
PUBCHEM-ZINC05457009