MMsINC Database Search


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MMsINC code: MMs00056114

Type: Neutral
Formula: C₂₇H₃₈N₂O+2

SMILES:

O=C(CCc1ccc([N+](CC=C)(C)C)cc1)CCc1ccc([N+](CC=C)(C)C)cc1

InChI:

InChI=1/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.159 kcal/mol

Physical Properties
Molecular Weight: 406.614 g/mol	logS: -3.93099	SlogP: 5.32684	Reactive groups: 1

Topological Properties
Globularity: 0.038127	Sterimol/B1: 2.79602	Sterimol/B2: 4.21188	Sterimol/B3: 4.75157
Sterimol/B4: 5.07803	Sterimol/L: 25.3084

Surface and Volume Properties
Accessible surface: 771.511	Positive charged surface: 557.302	Negative charged surface: 214.209	Volume: 450.125
Hydrophobic surface: 589	Hydrophilic surface: 182.511

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.