MMsINC Database Search


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MMsINC code: MMs01788501

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C(NC(=O)NCc1ccccc1)C(NC(=O)C)C(CC)C

InChI:

InChI=1/C16H23N3O3/c1-4-11(2)14(18-12(3)20)15(21)19-16(22)17-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,18,20)(H2,17,19,21,22)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.818 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -3.18544	SlogP: 1.8296	Reactive groups: 0

Topological Properties
Globularity: 0.0790942	Sterimol/B1: 2.37779	Sterimol/B2: 2.78529	Sterimol/B3: 5.72123
Sterimol/B4: 5.86301	Sterimol/L: 17.7518

Surface and Volume Properties
Accessible surface: 582.463	Positive charged surface: 366.102	Negative charged surface: 216.361	Volume: 301.875
Hydrophobic surface: 431.368	Hydrophilic surface: 151.095

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.