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MMsINC code: MMs02086735

Type: Neutral
Formula: C₁₇H₂₇N₃O₃

SMILES:

OC(=O)C(NCCCCCCN)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H27N3O3/c1-13-6-8-14(9-7-13)20-16(21)12-15(17(22)23)19-11-5-3-2-4-10-18/h6-9,15,19H,2-5,10-12,18H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.722 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -2.20403	SlogP: 1.88552	Reactive groups: 0

Topological Properties
Globularity: 0.0446488	Sterimol/B1: 2.08934	Sterimol/B2: 3.05409	Sterimol/B3: 4.10229
Sterimol/B4: 11.2653	Sterimol/L: 18.2134

Surface and Volume Properties
Accessible surface: 661.744	Positive charged surface: 483.465	Negative charged surface: 178.279	Volume: 328.25
Hydrophobic surface: 466.151	Hydrophilic surface: 195.593

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02086736
IFLAB-ZINC05257670