MMsINC Database Search


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MMsINC code: MMs01457702

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCCC)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c1-3-10-17-13(20)11-19-14(21)16(4-2,18-15(19)22)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9002 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.03292	SlogP: 1.6814	Reactive groups: 0

Topological Properties
Globularity: 0.070828	Sterimol/B1: 3.33281	Sterimol/B2: 4.36782	Sterimol/B3: 4.88318
Sterimol/B4: 4.96481	Sterimol/L: 17.7381

Surface and Volume Properties
Accessible surface: 551.718	Positive charged surface: 359.326	Negative charged surface: 192.392	Volume: 295.25
Hydrophobic surface: 390.019	Hydrophilic surface: 161.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.