MMsINC Database Search


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MMsINC code: MMs00280213

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2/c1-11-5-6-14(8-12(11)2)19-16(21)15(20)18-10-13-4-3-7-17-9-13/h3-9H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1079 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.21714	SlogP: 2.21974	Reactive groups: 0

Topological Properties
Globularity: 0.0389821	Sterimol/B1: 3.28509	Sterimol/B2: 3.73071	Sterimol/B3: 4.11475
Sterimol/B4: 5.01618	Sterimol/L: 17.45

Surface and Volume Properties
Accessible surface: 555.57	Positive charged surface: 361.93	Negative charged surface: 193.639	Volume: 277.625
Hydrophobic surface: 435.961	Hydrophilic surface: 119.609

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

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.