MMsINC Database Search


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MMsINC code: MMs01765126

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)C(C)(C)C)C

InChI:

InChI=1/C17H22N2O3/c1-17(2,3)16(21)19(4)10-12-8-11-6-7-13(22-5)9-14(11)18-15(12)20/h6-9H,10H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.497 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.95441	SlogP: 2.5352	Reactive groups: 0

Topological Properties
Globularity: 0.0982226	Sterimol/B1: 2.36661	Sterimol/B2: 3.79172	Sterimol/B3: 4.55653
Sterimol/B4: 5.75272	Sterimol/L: 16.1478

Surface and Volume Properties
Accessible surface: 537.087	Positive charged surface: 385.214	Negative charged surface: 151.873	Volume: 300
Hydrophobic surface: 400.781	Hydrophilic surface: 136.306

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.