MMsINC Database Search


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MMsINC code: MMs02941913

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OCC(NC(=O)C(=O)NCCc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8006 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.09149	SlogP: 0.23237	Reactive groups: 0

Topological Properties
Globularity: 0.0395862	Sterimol/B1: 2.07237	Sterimol/B2: 2.77281	Sterimol/B3: 3.6763
Sterimol/B4: 6.43778	Sterimol/L: 17.1209

Surface and Volume Properties
Accessible surface: 540.134	Positive charged surface: 362.497	Negative charged surface: 177.637	Volume: 266.625
Hydrophobic surface: 383.03	Hydrophilic surface: 157.104

Pharmacophoric Properties
Hydrogen bond donors: 3	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.