MMsINC Database Search


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MMsINC code: MMs01736960

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CC)C

InChI:

InChI=1/C16H18N2O3/c1-3-15(19)18-9-13-11(8-14(18)16(20)21-2)10-6-4-5-7-12(10)17-13/h4-7,14,17H,3,8-9H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9697 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.66901	SlogP: 2.27057	Reactive groups: 0

Topological Properties
Globularity: 0.0688527	Sterimol/B1: 2.44024	Sterimol/B2: 2.55515	Sterimol/B3: 4.65073
Sterimol/B4: 8.00268	Sterimol/L: 14.2509

Surface and Volume Properties
Accessible surface: 516.749	Positive charged surface: 364.665	Negative charged surface: 147.147	Volume: 274.875
Hydrophobic surface: 422.574	Hydrophilic surface: 94.175

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.