MMsINC Database Search


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MMsINC code: MMs02650028

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8226 kcal/mol

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

Topological Properties
Globularity: 0.0832645	Sterimol/B1: 2.34613	Sterimol/B2: 4.11586	Sterimol/B3: 4.30802
Sterimol/B4: 7.12667	Sterimol/L: 17.5165

Surface and Volume Properties
Accessible surface: 588.744	Positive charged surface: 488.12	Negative charged surface: 100.623	Volume: 335.5
Hydrophobic surface: 468.509	Hydrophilic surface: 120.235

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:

MMs02650027
PUBCHEM-ZINC00280580