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MMsINC code: MMs02856185

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

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

InChI:

InChI=1/C18H28N2O3/c1-2-3-10-19-16-8-6-15(7-9-16)18(22)23-14-17(21)13-20-11-4-5-12-20/h6-9,17,19,21H,2-5,10-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6591 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.855	SlogP: 2.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0178183	Sterimol/B1: 2.7981	Sterimol/B2: 3.31259	Sterimol/B3: 3.50836
Sterimol/B4: 7.29649	Sterimol/L: 21.5219

Surface and Volume Properties
Accessible surface: 656.402	Positive charged surface: 493.049	Negative charged surface: 163.352	Volume: 332.75
Hydrophobic surface: 533.94	Hydrophilic surface: 122.462

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

MMs02856186
PUBCHEM-ZINC02020846