MMsINC Database Search


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MMsINC code: MMs02670877

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(cc(cc2)CC)c(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C18H18N2O2/c1-3-13-4-5-16-15(10-13)12(2)17(22-16)18(21)20-11-14-6-8-19-9-7-14/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3755 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.78863	SlogP: 3.89499	Reactive groups: 0

Topological Properties
Globularity: 0.0455097	Sterimol/B1: 2.75766	Sterimol/B2: 3.75774	Sterimol/B3: 4.47808
Sterimol/B4: 5.5703	Sterimol/L: 17.576

Surface and Volume Properties
Accessible surface: 567.787	Positive charged surface: 387.816	Negative charged surface: 174.508	Volume: 293.75
Hydrophobic surface: 475.246	Hydrophilic surface: 92.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.