MMsINC Database Search


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MMsINC code: MMs02627380

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2531 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.66401	SlogP: 2.7915	Reactive groups: 0

Topological Properties
Globularity: 0.0110784	Sterimol/B1: 2.4892	Sterimol/B2: 2.95328	Sterimol/B3: 3.12274
Sterimol/B4: 4.70656	Sterimol/L: 19.7102

Surface and Volume Properties
Accessible surface: 562.599	Positive charged surface: 397.884	Negative charged surface: 164.715	Volume: 292.5
Hydrophobic surface: 485.276	Hydrophilic surface: 77.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.