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MMsINC code: MMs02323582

Type: Ionized
Formula: C₂₇H₂₉N₂O+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)C#N

InChI:

InChI=1/C27H28N2O/c1-3-29(4-2)19-20-30-25-17-15-22(16-18-25)26(21-28)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,3-4,19-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.561 kcal/mol

Physical Properties
Molecular Weight: 397.542 g/mol	logS: -6.37491	SlogP: 4.29007	Reactive groups: 0

Topological Properties
Globularity: 0.0825746	Sterimol/B1: 3.12561	Sterimol/B2: 3.18135	Sterimol/B3: 4.74836
Sterimol/B4: 9.01792	Sterimol/L: 18.865

Surface and Volume Properties
Accessible surface: 733.701	Positive charged surface: 473.619	Negative charged surface: 260.082	Volume: 435.25
Hydrophobic surface: 616.699	Hydrophilic surface: 117.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02323581
NCID-ZINC01691533