MMsINC Database Search


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MMsINC code: MMs00805352

Type: Ionized
Formula: C₁₈H₃₂N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1ccccc1OCCCC

InChI:

InChI=1/C18H30N2O2/c1-2-3-13-22-18-8-5-4-7-17(18)16-19-9-6-10-20-11-14-21-15-12-20/h4-5,7-8,19H,2-3,6,9-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2851 kcal/mol

Physical Properties
Molecular Weight: 308.466 g/mol	logS: -2.56232	SlogP: 0.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0775293	Sterimol/B1: 2.50166	Sterimol/B2: 3.15218	Sterimol/B3: 4.61428
Sterimol/B4: 10.6574	Sterimol/L: 16.7951

Surface and Volume Properties
Accessible surface: 642.891	Positive charged surface: 527.439	Negative charged surface: 115.452	Volume: 340.625
Hydrophobic surface: 557.203	Hydrophilic surface: 85.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00805351
CHEMBRIDGE-ZINC04866416