MMsINC Database Search


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MMsINC code: MMs02326295

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(N)CCC(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C14H20N2O3/c1-10(9-11-5-3-2-4-6-11)16-13(17)8-7-12(15)14(18)19/h2-6,10,12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7165 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -1.69058	SlogP: 0.92587	Reactive groups: 0

Topological Properties
Globularity: 0.0918574	Sterimol/B1: 1.98677	Sterimol/B2: 3.42708	Sterimol/B3: 3.64599
Sterimol/B4: 8.67423	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 522.5	Positive charged surface: 334.271	Negative charged surface: 188.229	Volume: 263.125
Hydrophobic surface: 325.076	Hydrophilic surface: 197.424

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.