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MMsINC code: MMs01797882

Type: Neutral
Formula: C₁₇H₂₇N₃O

SMILES:

O1CCN(CC1)CCNCc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C17H27N3O/c1-2-9-20(8-1)17-5-3-16(4-6-17)15-18-7-10-19-11-13-21-14-12-19/h3-6,18H,1-2,7-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.837 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -1.79454	SlogP: 1.975	Reactive groups: 0

Topological Properties
Globularity: 0.0319262	Sterimol/B1: 2.47301	Sterimol/B2: 3.28511	Sterimol/B3: 3.64682
Sterimol/B4: 4.93861	Sterimol/L: 18.8519

Surface and Volume Properties
Accessible surface: 587.202	Positive charged surface: 484.935	Negative charged surface: 102.267	Volume: 308.75
Hydrophobic surface: 534.534	Hydrophilic surface: 52.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules

MMs01797883
IBS-ZINC02181897