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MMsINC code: MMs00418476

Type: Neutral
Formula: C₁₅H₃₁N₃O

SMILES:

O=C(N1CCCCC1C)CNCCCN(CC)CC

InChI:

InChI=1/C15H31N3O/c1-4-17(5-2)11-8-10-16-13-15(19)18-12-7-6-9-14(18)3/h14,16H,4-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4969 kcal/mol

Physical Properties
Molecular Weight: 269.433 g/mol	logS: -1.2595	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0510966	Sterimol/B1: 2.18988	Sterimol/B2: 2.71093	Sterimol/B3: 4.5602
Sterimol/B4: 5.87909	Sterimol/L: 17.0067

Surface and Volume Properties
Accessible surface: 582.9	Positive charged surface: 475.985	Negative charged surface: 106.916	Volume: 300.5
Hydrophobic surface: 481.607	Hydrophilic surface: 101.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00418477
ASINEX-ZINC04969440