MMsINC Database Search


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MMsINC code: MMs03892857

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)C1NNC(C(=O)c2ccccc2)=C1c1ccccc1)CC

InChI:

InChI=1/C19H18N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12,17,20-21H,2H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.133 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.20553	SlogP: 2.3201	Reactive groups: 1

Topological Properties
Globularity: 0.233553	Sterimol/B1: 3.56774	Sterimol/B2: 3.77793	Sterimol/B3: 5.23509
Sterimol/B4: 7.0663	Sterimol/L: 13.8104

Surface and Volume Properties
Accessible surface: 533.89	Positive charged surface: 327.408	Negative charged surface: 206.483	Volume: 310.625
Hydrophobic surface: 382.81	Hydrophilic surface: 151.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.