MMsINC Database Search


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MMsINC code: MMs01443388

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc(ccc1C)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1173 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.29825	SlogP: 0.72694	Reactive groups: 0

Topological Properties
Globularity: 0.192749	Sterimol/B1: 2.49732	Sterimol/B2: 3.70342	Sterimol/B3: 5.55934
Sterimol/B4: 7.3014	Sterimol/L: 13.3046

Surface and Volume Properties
Accessible surface: 537.314	Positive charged surface: 399.692	Negative charged surface: 137.622	Volume: 311.375
Hydrophobic surface: 473.014	Hydrophilic surface: 64.3

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

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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Parent related molecule:

MMs01443387
ENAMINE-ZINC03439972