MMsINC Database Search


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MMsINC code: MMs01215643

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\NC(CC)C

InChI:

InChI=1/C16H24N2O3/c1-6-12(4)17-16(21-11(2)3)18-15(19)13-8-7-9-14(10-13)20-5/h7-12H,6H2,1-5H3,(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6721 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.6509	SlogP: 3.0045	Reactive groups: 0

Topological Properties
Globularity: 0.114198	Sterimol/B1: 2.54519	Sterimol/B2: 2.61317	Sterimol/B3: 5.33519
Sterimol/B4: 9.17288	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 587.068	Positive charged surface: 406.214	Negative charged surface: 180.854	Volume: 304.125
Hydrophobic surface: 460.559	Hydrophilic surface: 126.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.