MMsINC Database Search


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MMsINC code: MMs02650026

Type: Ionized
Formula: C₁₇H₃₅N₃O+2

SMILES:

O=C(N(CC)CC)C1CCC[NH+](C1)C1CC[NH+](CC1)CC

InChI:

InChI=1/C17H33N3O/c1-4-18-12-9-16(10-13-18)20-11-7-8-15(14-20)17(21)19(5-2)6-3/h15-16H,4-14H2,1-3H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6396 kcal/mol

Physical Properties
Molecular Weight: 297.487 g/mol	logS: -1.24699	SlogP: -0.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0623125	Sterimol/B1: 2.45062	Sterimol/B2: 4.42239	Sterimol/B3: 4.70619
Sterimol/B4: 5.50424	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 589.094	Positive charged surface: 488.167	Negative charged surface: 100.927	Volume: 334.875
Hydrophobic surface: 469.489	Hydrophilic surface: 119.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02650025
PUBCHEM-ZINC00280575