MMsINC Database Search


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MMsINC code: MMs02641634

Type: Ionized
Formula: C₁₈H₃₂N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)CC)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H29N3/c1-2-19-12-14-21(15-13-19)18-8-10-20(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.57 kcal/mol

Physical Properties
Molecular Weight: 290.475 g/mol	logS: -2.00737	SlogP: -1.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0585875	Sterimol/B1: 3.61984	Sterimol/B2: 3.91334	Sterimol/B3: 4.1602
Sterimol/B4: 4.45887	Sterimol/L: 18.5524

Surface and Volume Properties
Accessible surface: 578.929	Positive charged surface: 471.957	Negative charged surface: 106.972	Volume: 330.125
Hydrophobic surface: 499.237	Hydrophilic surface: 79.692

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:

MMs02641633
PUBCHEM-ZINC00220402