MMsINC Database Search


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MMsINC code: MMs01863316

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C1NC(=NC(C)=C1CCCCC)Nc1cc(ccc1)C

InChI:

InChI=1/C17H23N3O/c1-4-5-6-10-15-13(3)18-17(20-16(15)21)19-14-9-7-8-12(2)11-14/h7-9,11H,4-6,10H2,1-3H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4791 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -5.18959	SlogP: 3.74702	Reactive groups: 0

Topological Properties
Globularity: 0.0612095	Sterimol/B1: 2.81145	Sterimol/B2: 3.48125	Sterimol/B3: 4.44323
Sterimol/B4: 5.03217	Sterimol/L: 18.2849

Surface and Volume Properties
Accessible surface: 571.13	Positive charged surface: 390.215	Negative charged surface: 180.915	Volume: 298.25
Hydrophobic surface: 449.479	Hydrophilic surface: 121.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.