MMsINC Database Search


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MMsINC code: MMs00328084

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)CNCC(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H26N2O2/c1-13-6-4-7-14(2)19(13)17(20)12-18-11-15-8-5-9-16(10-15)21-3/h5,8-10,13-14,18H,4,6-7,11-12H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6265 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.65091	SlogP: 2.8407	Reactive groups: 0

Topological Properties
Globularity: 0.0676055	Sterimol/B1: 2.36137	Sterimol/B2: 3.13148	Sterimol/B3: 4.37516
Sterimol/B4: 6.53357	Sterimol/L: 16.9043

Surface and Volume Properties
Accessible surface: 566.931	Positive charged surface: 424.686	Negative charged surface: 142.245	Volume: 306.625
Hydrophobic surface: 481.848	Hydrophilic surface: 85.083

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.