MMsINC Database Search


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MMsINC code: MMs03322506

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC

InChI:

InChI=1/C14H18N2O3/c1-15-13(17)12-8-5-9-16(12)14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9091 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.22679	SlogP: 1.8	Reactive groups: 0

Topological Properties
Globularity: 0.0731162	Sterimol/B1: 2.31069	Sterimol/B2: 3.47803	Sterimol/B3: 3.75403
Sterimol/B4: 7.3449	Sterimol/L: 15.7974

Surface and Volume Properties
Accessible surface: 529.277	Positive charged surface: 377.08	Negative charged surface: 152.197	Volume: 261.5
Hydrophobic surface: 455.429	Hydrophilic surface: 73.848

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.