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MMsINC code: MMs03210982

Type: Neutral
Formula: C₁₇H₂₈N₂O₃

SMILES:

Oc1ccc(NCCCC)cc1C(OCCN(CC)CC)=O

InChI:

InChI=1/C17H28N2O3/c1-4-7-10-18-14-8-9-16(20)15(13-14)17(21)22-12-11-19(5-2)6-3/h8-9,13,18,20H,4-7,10-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8861 kcal/mol

Physical Properties
Molecular Weight: 308.422 g/mol	logS: -2.79763	SlogP: 3.1028	Reactive groups: 0

Topological Properties
Globularity: 0.0707007	Sterimol/B1: 2.95454	Sterimol/B2: 3.65537	Sterimol/B3: 4.68942
Sterimol/B4: 9.14512	Sterimol/L: 16.732

Surface and Volume Properties
Accessible surface: 625.923	Positive charged surface: 468.983	Negative charged surface: 156.94	Volume: 327.875
Hydrophobic surface: 467.063	Hydrophilic surface: 158.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03210983
PUBCHEM-ZINC05138971