MMsINC Database Search


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MMsINC code: MMs02191036

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H18N2O/c1-10-7-13(4)17-15(8-10)18-16(19)14-6-5-11(2)12(3)9-14/h5-9H,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8846 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.14314	SlogP: 3.56758	Reactive groups: 0

Topological Properties
Globularity: 0.0101536	Sterimol/B1: 2.50282	Sterimol/B2: 2.5803	Sterimol/B3: 3.34912
Sterimol/B4: 5.89546	Sterimol/L: 15.6595

Surface and Volume Properties
Accessible surface: 522.258	Positive charged surface: 320.964	Negative charged surface: 201.294	Volume: 264.125
Hydrophobic surface: 469.539	Hydrophilic surface: 52.719

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.