MMsINC Database Search


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MMsINC code: MMs02838914

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C15H18N2O3/c1-10(18)16-13(15(19)20-3)8-11-9-17(2)14-7-5-4-6-12(11)14/h4-7,9,13H,8H2,1-3H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6725 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.19192	SlogP: 1.75767	Reactive groups: 0

Topological Properties
Globularity: 0.136399	Sterimol/B1: 2.05527	Sterimol/B2: 2.71524	Sterimol/B3: 4.93056
Sterimol/B4: 8.49383	Sterimol/L: 13.563

Surface and Volume Properties
Accessible surface: 510.986	Positive charged surface: 356.364	Negative charged surface: 152.071	Volume: 270.625
Hydrophobic surface: 432.457	Hydrophilic surface: 78.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.