MMsINC Database Search


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MMsINC code: MMs02210353

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1c(ccc1C)C(C\C(=N/NC(=O)c1cccnc1)\C)(C)C

InChI:

InChI=1/C17H21N3O2/c1-12(10-17(3,4)15-8-7-13(2)22-15)19-20-16(21)14-6-5-9-18-11-14/h5-9,11H,10H2,1-4H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7773 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.99806	SlogP: 3.45662	Reactive groups: 0

Topological Properties
Globularity: 0.0524773	Sterimol/B1: 2.33961	Sterimol/B2: 2.41599	Sterimol/B3: 4.75901
Sterimol/B4: 6.10577	Sterimol/L: 18.3353

Surface and Volume Properties
Accessible surface: 571.69	Positive charged surface: 358.885	Negative charged surface: 212.806	Volume: 302.25
Hydrophobic surface: 466.252	Hydrophilic surface: 105.438

Pharmacophoric Properties
Hydrogen bond donors: 1	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.