MMsINC Database Search


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MMsINC code: MMs00572688

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1cccnc1)c1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4371 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.3085	SlogP: 3.0138	Reactive groups: 0

Topological Properties
Globularity: 0.107886	Sterimol/B1: 2.18074	Sterimol/B2: 3.06596	Sterimol/B3: 5.44024
Sterimol/B4: 6.6641	Sterimol/L: 15.8225

Surface and Volume Properties
Accessible surface: 556.655	Positive charged surface: 377.436	Negative charged surface: 179.219	Volume: 292.5
Hydrophobic surface: 460.625	Hydrophilic surface: 96.03

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.