MMsINC Database Search


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MMsINC code: MMs03319513

Type: Neutral
Formula: C₂₄H₃₈N₂O₂+2

SMILES:

O(CC#CC[N+](CC)(CC)C)c1cc(OCC#CC[N+](CC)(CC)C)ccc1

InChI:

InChI=1/C24H38N2O2/c1-7-25(5,8-2)18-11-13-20-27-23-16-15-17-24(22-23)28-21-14-12-19-26(6,9-3)10-4/h15-17,22H,7-10,18-21H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.007 kcal/mol

Physical Properties
Molecular Weight: 386.58 g/mol	logS: -4.18598	SlogP: 3.42382	Reactive groups: 0

Topological Properties
Globularity: 0.0250702	Sterimol/B1: 2.45014	Sterimol/B2: 2.52005	Sterimol/B3: 5.7501
Sterimol/B4: 6.78407	Sterimol/L: 25.7475

Surface and Volume Properties
Accessible surface: 769.99	Positive charged surface: 563.149	Negative charged surface: 206.841	Volume: 430
Hydrophobic surface: 547.481	Hydrophilic surface: 222.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.