MMsINC Database Search


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MMsINC code: MMs03429133

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(C)c(cc2)C)=C1N(C)C

InChI:

InChI=1/C19H26N2O/c1-7-16-14(4)20-19(22)18(21(5)6)17(16)11-15-9-8-12(2)13(3)10-15/h8-10H,7,11H2,1-6H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.53 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.27891	SlogP: 3.47541	Reactive groups: 0

Topological Properties
Globularity: 0.211714	Sterimol/B1: 2.23335	Sterimol/B2: 3.03382	Sterimol/B3: 5.66178
Sterimol/B4: 7.47564	Sterimol/L: 13.0976

Surface and Volume Properties
Accessible surface: 532.903	Positive charged surface: 363.815	Negative charged surface: 169.088	Volume: 318.375
Hydrophobic surface: 452.042	Hydrophilic surface: 80.861

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.