MMsINC Database Search


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MMsINC code: MMs00488711

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccc(cc2)C)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7532 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.43491	SlogP: 3.81572	Reactive groups: 0

Topological Properties
Globularity: 0.0250486	Sterimol/B1: 2.54205	Sterimol/B2: 3.84456	Sterimol/B3: 3.90949
Sterimol/B4: 4.23179	Sterimol/L: 20.0309

Surface and Volume Properties
Accessible surface: 589.471	Positive charged surface: 369.426	Negative charged surface: 220.045	Volume: 292.375
Hydrophobic surface: 465.802	Hydrophilic surface: 123.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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.