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MMsINC code: MMs02856042

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-2-17-14-7-5-13(6-8-14)16(20)21-12-15(19)11-18-9-3-4-10-18/h5-8,15,17,19H,2-4,9-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7233 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.13801	SlogP: 1.7319	Reactive groups: 0

Topological Properties
Globularity: 0.0223224	Sterimol/B1: 2.67267	Sterimol/B2: 3.30377	Sterimol/B3: 3.49393
Sterimol/B4: 6.38547	Sterimol/L: 19.4993

Surface and Volume Properties
Accessible surface: 590.192	Positive charged surface: 438.332	Negative charged surface: 151.86	Volume: 298.625
Hydrophobic surface: 466.436	Hydrophilic surface: 123.756

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

MMs02856043
PUBCHEM-ZINC02020740