MMsINC Database Search


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MMsINC code: MMs00347076

Type: Ionized
Formula: C₂₀H₃₀N₂O₃+2

SMILES:

o1c(ccc1C[NH2+]CCC[NH+]1CCOCC1)-c1ccc(cc1)C(O)C

InChI:

InChI=1/C20H28N2O3/c1-16(23)17-3-5-18(6-4-17)20-8-7-19(25-20)15-21-9-2-10-22-11-13-24-14-12-22/h3-8,16,21,23H,2,9-15H2,1H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.15 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -3.71272	SlogP: 0.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0332777	Sterimol/B1: 2.51362	Sterimol/B2: 3.03041	Sterimol/B3: 4.07362
Sterimol/B4: 9.27078	Sterimol/L: 19.3564

Surface and Volume Properties
Accessible surface: 685.86	Positive charged surface: 530.066	Negative charged surface: 155.794	Volume: 362.625
Hydrophobic surface: 554.026	Hydrophilic surface: 131.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00347075
ASINEX-ZINC04512832