MMsINC Database Search


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MMsINC code: MMs00855171

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)N)CC

InChI:

InChI=1/C16H18N2O3/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(17)19)13(9)18-14(10)12/h3,5,7,12,18H,2,4,6,8H2,1H3,(H2,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9628 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.62565	SlogP: 2.24977	Reactive groups: 0

Topological Properties
Globularity: 0.0399626	Sterimol/B1: 2.79226	Sterimol/B2: 3.49419	Sterimol/B3: 3.89027
Sterimol/B4: 7.23867	Sterimol/L: 14.5275

Surface and Volume Properties
Accessible surface: 522.174	Positive charged surface: 355.395	Negative charged surface: 161.295	Volume: 273
Hydrophobic surface: 365.266	Hydrophilic surface: 156.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.