MMsINC Database Search


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MMsINC code: MMs00762777

Type: Tautomer
Formula: C₂₃H₃₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C1CCCCCC1)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C23H36N2/c1-2-7-11-22(10-6-1)24-16-18-25(19-17-24)23-14-12-21(13-15-23)20-8-4-3-5-9-20/h3-5,8-9,21-23H,1-2,6-7,10-19H2/p+2/t21-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.086 kcal/mol

Physical Properties
Molecular Weight: 342.571 g/mol	logS: -4.44604	SlogP: 2.219	Reactive groups: 0

Topological Properties
Globularity: 0.049546	Sterimol/B1: 3.40113	Sterimol/B2: 3.44257	Sterimol/B3: 3.73989
Sterimol/B4: 4.21639	Sterimol/L: 21.0434

Surface and Volume Properties
Accessible surface: 651.842	Positive charged surface: 518.19	Negative charged surface: 133.652	Volume: 390.375
Hydrophobic surface: 617.924	Hydrophilic surface: 33.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00762776
CHEMBRIDGE-ZINC04134226