MMsINC Database Search


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MMsINC code: MMs00093851

Type: Ionized
Formula: C₁₇H₂₈N₂O+2

SMILES:

O1CCCC1C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H26N2O/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-3,5-6,16-18H,4,7-14H2/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4861 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -2.22189	SlogP: 0.2427	Reactive groups: 0

Topological Properties
Globularity: 0.082211	Sterimol/B1: 2.40114	Sterimol/B2: 3.60506	Sterimol/B3: 3.90204
Sterimol/B4: 6.9891	Sterimol/L: 15.9519

Surface and Volume Properties
Accessible surface: 565.799	Positive charged surface: 446.567	Negative charged surface: 119.232	Volume: 305.5
Hydrophobic surface: 516.816	Hydrophilic surface: 48.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00093850
ASINEX-ZINC00221138