MMsINC Database Search


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MMsINC code: MMs00805101

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C17H20N2O2/c1-13(2)12-21-16-5-3-15(4-6-16)17(20)19-11-14-7-9-18-10-8-14/h3-10,13H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8553 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.8219	SlogP: 3.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0437809	Sterimol/B1: 2.30014	Sterimol/B2: 3.13865	Sterimol/B3: 4.12153
Sterimol/B4: 7.26059	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 575.465	Positive charged surface: 396.483	Negative charged surface: 178.983	Volume: 294
Hydrophobic surface: 466.621	Hydrophilic surface: 108.844

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.