MMsINC Database Search


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MMsINC code: MMs01465734

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NCC=C)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C16H19N3O3/c1-2-10-17-14(20)11-19-15(21)13(18-16(19)22)9-8-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,17,20)(H,18,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8988 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.73443	SlogP: 0.84177	Reactive groups: 0

Topological Properties
Globularity: 0.0401586	Sterimol/B1: 2.7651	Sterimol/B2: 2.78772	Sterimol/B3: 3.82422
Sterimol/B4: 5.5929	Sterimol/L: 19.7793

Surface and Volume Properties
Accessible surface: 584.173	Positive charged surface: 354.877	Negative charged surface: 229.296	Volume: 291.375
Hydrophobic surface: 372.223	Hydrophilic surface: 211.95

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.