MMsINC Database Search


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MMsINC code: MMs00092312

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1cc2c3c([nH]c2cc1)C(NC=O)CCC3)CC

InChI:

InChI=1/C16H18N2O3/c1-2-21-16(20)10-6-7-13-12(8-10)11-4-3-5-14(17-9-19)15(11)18-13/h6-9,14,18H,2-5H2,1H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9363 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.16646	SlogP: 2.56347	Reactive groups: 0

Topological Properties
Globularity: 0.0305464	Sterimol/B1: 3.16395	Sterimol/B2: 3.38486	Sterimol/B3: 4.23942
Sterimol/B4: 4.75131	Sterimol/L: 17.5676

Surface and Volume Properties
Accessible surface: 528.999	Positive charged surface: 367.748	Negative charged surface: 155.382	Volume: 275
Hydrophobic surface: 371.251	Hydrophilic surface: 157.748

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.