MMsINC Database Search


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MMsINC code: MMs00141741

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(CCC(=O)Nc1cccnc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18N2O2/c1-12-5-6-14(10-13(12)2)16(20)7-8-17(21)19-15-4-3-9-18-11-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4451 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.13976	SlogP: 3.30004	Reactive groups: 0

Topological Properties
Globularity: 0.0123807	Sterimol/B1: 2.52747	Sterimol/B2: 2.57489	Sterimol/B3: 2.79868
Sterimol/B4: 5.67034	Sterimol/L: 18.1964

Surface and Volume Properties
Accessible surface: 549.354	Positive charged surface: 363.354	Negative charged surface: 186.001	Volume: 282.875
Hydrophobic surface: 460.315	Hydrophilic surface: 89.039

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.