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MMsINC code: MMs01390377

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)C)C(C)C)CC[NH+](C)C

InChI:

InChI=1/C17H26N2O3/c1-12(2)15(17(21)22-11-10-19(4)5)18-16(20)14-8-6-13(3)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,18,20)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4074 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -3.01735	SlogP: 0.43712	Reactive groups: 0

Topological Properties
Globularity: 0.101956	Sterimol/B1: 2.93433	Sterimol/B2: 3.59183	Sterimol/B3: 4.28142
Sterimol/B4: 7.48147	Sterimol/L: 17.4352

Surface and Volume Properties
Accessible surface: 621.159	Positive charged surface: 456.913	Negative charged surface: 164.246	Volume: 327.5
Hydrophobic surface: 480.873	Hydrophilic surface: 140.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01390378
ENAMINE-ZINC03352318