MMsINC Database Search


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MMsINC code: MMs03145201

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(Nc1cc(ccc1)/C(=N\NC(=O)CCCC)/C)C1CC1

InChI:

InChI=1/C17H23N3O2/c1-3-4-8-16(21)20-19-12(2)14-6-5-7-15(11-14)18-17(22)13-9-10-13/h5-7,11,13H,3-4,8-10H2,1-2H3,(H,18,22)(H,20,21)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0563 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -3.82693	SlogP: 3.0655	Reactive groups: 0

Topological Properties
Globularity: 0.074628	Sterimol/B1: 3.27639	Sterimol/B2: 3.4102	Sterimol/B3: 5.2342
Sterimol/B4: 6.43425	Sterimol/L: 19.0869

Surface and Volume Properties
Accessible surface: 613.935	Positive charged surface: 405.977	Negative charged surface: 207.958	Volume: 311.375
Hydrophobic surface: 448.934	Hydrophilic surface: 165.001

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.