MMsINC Database Search


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MMsINC code: MMs03403289

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N/NC(=O)C)/C)C1CCCCC1

InChI:

InChI=1/C17H23N3O2/c1-12(19-20-13(2)21)14-8-10-16(11-9-14)18-17(22)15-6-4-3-5-7-15/h8-11,15H,3-7H2,1-2H3,(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)=96.9039 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -4.14038	SlogP: 3.0655	Reactive groups: 0

Topological Properties
Globularity: 0.0315071	Sterimol/B1: 2.01084	Sterimol/B2: 2.46758	Sterimol/B3: 3.62968
Sterimol/B4: 7.96925	Sterimol/L: 17.5199

Surface and Volume Properties
Accessible surface: 579.918	Positive charged surface: 388.016	Negative charged surface: 191.902	Volume: 306.75
Hydrophobic surface: 475.377	Hydrophilic surface: 104.541

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.