MMsINC Database Search


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MMsINC code: MMs01453242

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-4-18(5-2)13(20)11-19-14(21)16(3,17-15(19)22)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3,(H,17,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1448 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.8506	SlogP: 1.6335	Reactive groups: 0

Topological Properties
Globularity: 0.114495	Sterimol/B1: 2.44975	Sterimol/B2: 3.83038	Sterimol/B3: 4.98862
Sterimol/B4: 6.55452	Sterimol/L: 15.0758

Surface and Volume Properties
Accessible surface: 541.304	Positive charged surface: 335.677	Negative charged surface: 205.627	Volume: 294.25
Hydrophobic surface: 378.668	Hydrophilic surface: 162.636

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.