MMsINC Database Search


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MMsINC code: MMs00821492

Type: Ionized
Formula: C₁₆H₂₈N₂O+2

SMILES:

O(C)c1ccccc1C[NH2+]C1CC[NH+](CC1)CCC

InChI:

InChI=1/C16H26N2O/c1-3-10-18-11-8-15(9-12-18)17-13-14-6-4-5-7-16(14)19-2/h4-7,15,17H,3,8-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0263 kcal/mol

Physical Properties
Molecular Weight: 264.413 g/mol	logS: -2.10623	SlogP: 0.4823	Reactive groups: 0

Topological Properties
Globularity: 0.03413	Sterimol/B1: 2.76545	Sterimol/B2: 3.55772	Sterimol/B3: 4.261
Sterimol/B4: 5.25219	Sterimol/L: 17.6997

Surface and Volume Properties
Accessible surface: 554.945	Positive charged surface: 450.166	Negative charged surface: 104.779	Volume: 296.625
Hydrophobic surface: 493.552	Hydrophilic surface: 61.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00821491
CHEMBRIDGE-ZINC04989338