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MMsINC code: MMs01283502

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O(CC(O)CNCC1N(CCC1)CC)c1ccccc1C

InChI:

InChI=1/C17H28N2O2/c1-3-19-10-6-8-15(19)11-18-12-16(20)13-21-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,18,20H,3,6,8,10-13H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4786 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -1.93761	SlogP: 1.80862	Reactive groups: 0

Topological Properties
Globularity: 0.0308178	Sterimol/B1: 2.32729	Sterimol/B2: 3.16852	Sterimol/B3: 3.56199
Sterimol/B4: 6.5274	Sterimol/L: 18.4628

Surface and Volume Properties
Accessible surface: 609.018	Positive charged surface: 458.182	Negative charged surface: 150.836	Volume: 314.5
Hydrophobic surface: 534.518	Hydrophilic surface: 74.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01283503
ENAMINE-ZINC02663025