MMsINC Database Search


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MMsINC code: MMs02103164

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)C1CC1

InChI:

InChI=1/C14H18N2O3/c17-13(9-3-4-9)10-6-12(15-7-10)14(18)16-8-11-2-1-5-19-11/h6-7,9,11,15H,1-5,8H2,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8964 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.43594	SlogP: 1.5162	Reactive groups: 0

Topological Properties
Globularity: 0.0235191	Sterimol/B1: 2.76078	Sterimol/B2: 2.8777	Sterimol/B3: 3.14136
Sterimol/B4: 5.09562	Sterimol/L: 17.312

Surface and Volume Properties
Accessible surface: 525.14	Positive charged surface: 345.232	Negative charged surface: 179.907	Volume: 257.625
Hydrophobic surface: 343.776	Hydrophilic surface: 181.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.