MMsINC Database Search


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MMsINC code: MMs01986498

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cccnc2)cc1)CCCC

InChI:

InChI=1/C17H18N2O3/c1-2-3-11-22-17(21)13-6-8-15(9-7-13)19-16(20)14-5-4-10-18-12-14/h4-10,12H,2-3,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7883 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.52266	SlogP: 3.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0114432	Sterimol/B1: 2.46005	Sterimol/B2: 2.5265	Sterimol/B3: 2.91965
Sterimol/B4: 5.19592	Sterimol/L: 21.1153

Surface and Volume Properties
Accessible surface: 580.461	Positive charged surface: 390.146	Negative charged surface: 190.315	Volume: 292.75
Hydrophobic surface: 464.672	Hydrophilic surface: 115.789

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.