MMsINC Database Search


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MMsINC code: MMs01293494

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)NC(=O)c1ccccc1)C

InChI:

InChI=1/C14H18N2O3/c1-10-8-16(9-11(2)19-10)14(18)15-13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,17,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6355 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.59945	SlogP: 1.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0567803	Sterimol/B1: 2.00038	Sterimol/B2: 3.47472	Sterimol/B3: 3.55793
Sterimol/B4: 7.04171	Sterimol/L: 14.3258

Surface and Volume Properties
Accessible surface: 497.922	Positive charged surface: 317.461	Negative charged surface: 180.461	Volume: 256
Hydrophobic surface: 379.769	Hydrophilic surface: 118.153

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

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.