MMsINC Database Search


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MMsINC code: MMs03661298

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N2C(C(NC(=O)C)CC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C16H19N3O3/c1-10(20)17-12-7-8-19-14(12)15(21)18-13(16(19)22)9-11-5-3-2-4-6-11/h2-6,12-14H,7-9H2,1H3,(H,17,20)(H,18,21)/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9687 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.33844	SlogP: -0.16693	Reactive groups: 0

Topological Properties
Globularity: 0.0606696	Sterimol/B1: 2.18077	Sterimol/B2: 2.99765	Sterimol/B3: 3.79966
Sterimol/B4: 7.241	Sterimol/L: 15.7496

Surface and Volume Properties
Accessible surface: 539.415	Positive charged surface: 342.114	Negative charged surface: 197.301	Volume: 286.5
Hydrophobic surface: 414.692	Hydrophilic surface: 124.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.