MMsINC Database Search


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MMsINC code: MMs00873206

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)Cc1ccc(cc1)C)CCNC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7849 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.98433	SlogP: 1.90569	Reactive groups: 1

Topological Properties
Globularity: 0.028379	Sterimol/B1: 2.71124	Sterimol/B2: 4.05579	Sterimol/B3: 4.07536
Sterimol/B4: 5.37234	Sterimol/L: 18.9231

Surface and Volume Properties
Accessible surface: 590.342	Positive charged surface: 398.289	Negative charged surface: 192.053	Volume: 292
Hydrophobic surface: 503.146	Hydrophilic surface: 87.196

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.