MMsINC Database Search


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MMsINC code: MMs00437615

Type: Ionized
Formula: C₁₈H₃₂N₂O₃+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C18H30N2O3/c1-3-22-17-7-6-16(14-18(17)23-4-2)15-19-8-5-9-20-10-12-21-13-11-20/h6-7,14,19H,3-5,8-13,15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7151 kcal/mol

Physical Properties
Molecular Weight: 324.465 g/mol	logS: -2.22292	SlogP: 0.119	Reactive groups: 0

Topological Properties
Globularity: 0.0649929	Sterimol/B1: 2.6382	Sterimol/B2: 2.70788	Sterimol/B3: 5.66323
Sterimol/B4: 8.04695	Sterimol/L: 20.0191

Surface and Volume Properties
Accessible surface: 686.12	Positive charged surface: 578.856	Negative charged surface: 107.263	Volume: 350.875
Hydrophobic surface: 563.188	Hydrophilic surface: 122.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00437614
ASINEX-ZINC05019220