MMsINC Database Search


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MMsINC code: MMs01179081

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)C

InChI:

InChI=1/C17H18N2O3/c1-19(12-13-4-2-7-18-11-13)17(20)14-5-6-15-16(10-14)22-9-3-8-21-15/h2,4-7,10-11H,3,8-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0739 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.38615	SlogP: 2.7815	Reactive groups: 0

Topological Properties
Globularity: 0.0510692	Sterimol/B1: 2.40169	Sterimol/B2: 2.91454	Sterimol/B3: 4.07925
Sterimol/B4: 6.79646	Sterimol/L: 15.7547

Surface and Volume Properties
Accessible surface: 523.263	Positive charged surface: 393.853	Negative charged surface: 129.411	Volume: 288.5
Hydrophobic surface: 454.042	Hydrophilic surface: 69.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.