MMsINC Database Search


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MMsINC code: MMs02649798

Type: Ionized
Formula: C₁₇H₂₈N₂O+2

SMILES:

OC1CCC[NH+](C1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H26N2O/c20-17-7-4-10-19(14-17)16-8-11-18(12-9-16)13-15-5-2-1-3-6-15/h1-3,5-6,16-17,20H,4,7-14H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7597 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -2.00766	SlogP: -0.4601	Reactive groups: 0

Topological Properties
Globularity: 0.076744	Sterimol/B1: 2.99234	Sterimol/B2: 3.51297	Sterimol/B3: 4.25561
Sterimol/B4: 6.05634	Sterimol/L: 16.0166

Surface and Volume Properties
Accessible surface: 542.923	Positive charged surface: 423.005	Negative charged surface: 119.918	Volume: 300.75
Hydrophobic surface: 462.761	Hydrophilic surface: 80.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02649797
PUBCHEM-ZINC00279805