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MMsINC code: MMs02856012

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NCCC)cc1)CC(O)CN1CCCC1

InChI:

InChI=1/C17H26N2O3/c1-2-9-18-15-7-5-14(6-8-15)17(21)22-13-16(20)12-19-10-3-4-11-19/h5-8,16,18,20H,2-4,9-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2197 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -2.33978	SlogP: 2.122	Reactive groups: 0

Topological Properties
Globularity: 0.0190932	Sterimol/B1: 2.10977	Sterimol/B2: 3.20433	Sterimol/B3: 3.33379
Sterimol/B4: 7.5389	Sterimol/L: 20.6248

Surface and Volume Properties
Accessible surface: 624.333	Positive charged surface: 465.412	Negative charged surface: 158.921	Volume: 315.875
Hydrophobic surface: 509.063	Hydrophilic surface: 115.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02856013
PUBCHEM-ZINC02020723