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MMsINC code: MMs00687188

Type: Tautomer
Formula: C₂₄H₃₆N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)Cc1cc(ccc1)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H33N3/c1-21-6-5-9-23(18-21)20-26-14-16-27(17-15-26)24-10-12-25(13-11-24)19-22-7-3-2-4-8-22/h2-9,18,24H,10-17,19-20H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.949 kcal/mol

Physical Properties
Molecular Weight: 366.573 g/mol	logS: -3.92198	SlogP: 0.05872	Reactive groups: 0

Topological Properties
Globularity: 0.0813796	Sterimol/B1: 2.57578	Sterimol/B2: 2.71002	Sterimol/B3: 5.51714
Sterimol/B4: 8.01979	Sterimol/L: 17.7241

Surface and Volume Properties
Accessible surface: 693.822	Positive charged surface: 525.169	Negative charged surface: 168.654	Volume: 410
Hydrophobic surface: 637.924	Hydrophilic surface: 55.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00687187
CHEMBRIDGE-ZINC01203413