MMsINC Database Search


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MMsINC code: MMs02343374

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

OC(C(CCN(C)C)(C(=O)N(C)C)c1ccccc1)CC

InChI:

InChI=1/C17H28N2O2/c1-6-15(20)17(12-13-18(2)3,16(21)19(4)5)14-10-8-7-9-11-14/h7-11,15,20H,6,12-13H2,1-5H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.789 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -1.66171	SlogP: 1.7352	Reactive groups: 0

Topological Properties
Globularity: 0.364831	Sterimol/B1: 1.98576	Sterimol/B2: 4.86365	Sterimol/B3: 5.01096
Sterimol/B4: 8.45394	Sterimol/L: 13.0287

Surface and Volume Properties
Accessible surface: 527.464	Positive charged surface: 414.548	Negative charged surface: 112.916	Volume: 308.875
Hydrophobic surface: 460.3	Hydrophilic surface: 67.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.