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MMsINC code: MMs02848234

Type: Neutral
Formula: C₁₆H₂₆N₂O₃

SMILES:

O(CC(O)CNC(C)C)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C16H26N2O3/c1-12(2)18-10-15(20)11-21-16-6-4-14(5-7-16)8-9-17-13(3)19/h4-7,12,15,18,20H,8-11H2,1-3H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.377 kcal/mol

Physical Properties
Molecular Weight: 294.395 g/mol	logS: -1.86904	SlogP: 1.10287	Reactive groups: 0

Topological Properties
Globularity: 0.0339471	Sterimol/B1: 2.05736	Sterimol/B2: 2.76547	Sterimol/B3: 5.0634
Sterimol/B4: 5.54917	Sterimol/L: 21.1116

Surface and Volume Properties
Accessible surface: 617.171	Positive charged surface: 428.558	Negative charged surface: 188.613	Volume: 310.75
Hydrophobic surface: 452.137	Hydrophilic surface: 165.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02848235
PUBCHEM-ZINC02009365