MMsINC Database Search


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MMsINC code: MMs02847576

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O=C1NC(=O)N(COCC)C(Cc2cc(cc(c2)C)C)=C1C(C)C

InChI:

InChI=1/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4216 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -4.60581	SlogP: 3.30181	Reactive groups: 0

Topological Properties
Globularity: 0.20718	Sterimol/B1: 2.53128	Sterimol/B2: 4.44226	Sterimol/B3: 6.04065
Sterimol/B4: 7.62542	Sterimol/L: 13.9694

Surface and Volume Properties
Accessible surface: 571.997	Positive charged surface: 370.295	Negative charged surface: 201.702	Volume: 332
Hydrophobic surface: 400.551	Hydrophilic surface: 171.446

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.