MMsINC Database Search


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MMsINC code: MMs03688999

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCc1ccccc1)C(C)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)12(13(17)18)16-14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7864 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.16029	SlogP: 1.63747	Reactive groups: 1

Topological Properties
Globularity: 0.0591276	Sterimol/B1: 2.31937	Sterimol/B2: 3.17416	Sterimol/B3: 4.59797
Sterimol/B4: 5.20479	Sterimol/L: 16.4612

Surface and Volume Properties
Accessible surface: 519.928	Positive charged surface: 334.884	Negative charged surface: 185.044	Volume: 263.5
Hydrophobic surface: 350.647	Hydrophilic surface: 169.281

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03689000
PUBCHEM-ZINC06364933