MMsINC Database Search


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MMsINC code: MMs00375844

Type: Ionized
Formula: C₁₈H₃₄N₂O+2

SMILES:

O(Cc1ccccc1)C(C[NH+](CC)CC)C[NH+](CC)CC

InChI:

InChI=1/C18H32N2O/c1-5-19(6-2)14-18(15-20(7-3)8-4)21-16-17-12-10-9-11-13-17/h9-13,18H,5-8,14-16H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.922 kcal/mol

Physical Properties
Molecular Weight: 294.483 g/mol	logS: -2.55692	SlogP: 0.6876	Reactive groups: 0

Topological Properties
Globularity: 0.217175	Sterimol/B1: 2.5307	Sterimol/B2: 4.37749	Sterimol/B3: 6.01988
Sterimol/B4: 6.43421	Sterimol/L: 12.9704

Surface and Volume Properties
Accessible surface: 572.407	Positive charged surface: 437.116	Negative charged surface: 135.291	Volume: 347
Hydrophobic surface: 464.428	Hydrophilic surface: 107.979

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:

MMs00375843
ASINEX-ZINC04832885