MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00292387

Type: Ionized
Formula: C₁₄H₃₃N₃O₄+2

SMILES:

O1CC[NH+](CCN(CC[NH+](CC1)CCO)CCO)CCO

InChI:

InChI=1/C14H31N3O4/c18-10-5-15-1-3-16(6-11-19)8-13-21-14-9-17(4-2-15)7-12-20/h18-20H,1-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9613 kcal/mol

Physical Properties
Molecular Weight: 307.435 g/mol	logS: 1.08071	SlogP: -4.9347	Reactive groups: 0

Topological Properties
Globularity: 0.372223	Sterimol/B1: 2.56285	Sterimol/B2: 5.08719	Sterimol/B3: 5.71628
Sterimol/B4: 5.7927	Sterimol/L: 11.9075

Surface and Volume Properties
Accessible surface: 496.336	Positive charged surface: 479.523	Negative charged surface: 16.8138	Volume: 322
Hydrophobic surface: 370.532	Hydrophilic surface: 125.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Parent related molecule:

MMs00292386
ASINEX-ZINC03896109