MMsINC Database Search


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MMsINC code: MMs01123596

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NC(CC)C

InChI:

InChI=1/C17H26N2O3/c1-5-11(2)18-16(20)15-8-6-7-9-19(15)17(21)14-10-12(3)22-13(14)4/h10-11,15H,5-9H2,1-4H3,(H,18,20)/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9678 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.43336	SlogP: 2.80584	Reactive groups: 0

Topological Properties
Globularity: 0.0603674	Sterimol/B1: 3.38769	Sterimol/B2: 3.41801	Sterimol/B3: 5.6827
Sterimol/B4: 6.20243	Sterimol/L: 16.027

Surface and Volume Properties
Accessible surface: 565.079	Positive charged surface: 393.059	Negative charged surface: 172.02	Volume: 314.125
Hydrophobic surface: 481.698	Hydrophilic surface: 83.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.