MMsINC Database Search


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MMsINC code: MMs03429232

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(CC)c1cc(ccc1)CC=1C(CC)=C(NC(=O)C=1N(C)C)C

InChI:

InChI=1/C19H26N2O2/c1-6-16-13(3)20-19(22)18(21(4)5)17(16)12-14-9-8-10-15(11-14)23-7-2/h8-11H,6-7,12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.291 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.70866	SlogP: 3.25727	Reactive groups: 0

Topological Properties
Globularity: 0.164086	Sterimol/B1: 2.52729	Sterimol/B2: 3.73581	Sterimol/B3: 5.62986
Sterimol/B4: 7.03784	Sterimol/L: 15.1534

Surface and Volume Properties
Accessible surface: 575.123	Positive charged surface: 406.744	Negative charged surface: 168.379	Volume: 326
Hydrophobic surface: 464.181	Hydrophilic surface: 110.942

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.