MMsINC Database Search


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MMsINC code: MMs02126215

Type: Neutral
Formula: C₂₇H₃₈N₂O+2

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.129 kcal/mol

Physical Properties
Molecular Weight: 406.614 g/mol	logS: -5.81169	SlogP: 5.32684	Reactive groups: 1

Topological Properties
Globularity: 0.0324649	Sterimol/B1: 2.19322	Sterimol/B2: 2.36891	Sterimol/B3: 5.2802
Sterimol/B4: 8.38131	Sterimol/L: 21.325

Surface and Volume Properties
Accessible surface: 775.029	Positive charged surface: 559.274	Negative charged surface: 215.755	Volume: 446.625
Hydrophobic surface: 588.64	Hydrophilic surface: 186.389

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.