MMsINC Database Search


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MMsINC code: MMs03337434

Type: Neutral
Formula: C₂₄H₃₈N₂+2

SMILES:

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

InChI:

InChI=1/C24H38N2/c1-9-23(19-11-15-21(16-12-19)25(3,4)5)24(10-2)20-13-17-22(18-14-20)26(6,7)8/h11-18,23-24H,9-10H2,1-8H3/q+2/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.373 kcal/mol

Physical Properties
Molecular Weight: 354.582 g/mol	logS: -5.53112	SlogP: 5.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0728434	Sterimol/B1: 2.33291	Sterimol/B2: 3.71884	Sterimol/B3: 3.7954
Sterimol/B4: 8.52748	Sterimol/L: 18.422

Surface and Volume Properties
Accessible surface: 660.89	Positive charged surface: 557.925	Negative charged surface: 102.964	Volume: 403.625
Hydrophobic surface: 521.461	Hydrophilic surface: 139.429

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

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

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Ions/Tautomers related molecules: no related molecules available.