MMsINC Database Search


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MMsINC code: MMs01041309

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1NC(=NC(C1)CC(C)C)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O2/c1-10(2)8-13-9-14(20)18-16(17-13)19-15(21)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,19,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2647 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -4.30572	SlogP: 2.01542	Reactive groups: 0

Topological Properties
Globularity: 0.0408195	Sterimol/B1: 3.22575	Sterimol/B2: 3.50536	Sterimol/B3: 4.44428
Sterimol/B4: 6.90219	Sterimol/L: 15.3643

Surface and Volume Properties
Accessible surface: 554.154	Positive charged surface: 356.6	Negative charged surface: 197.554	Volume: 289
Hydrophobic surface: 392.315	Hydrophilic surface: 161.839

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.