MMsINC Database Search


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MMsINC code: MMs03296840

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(\N=C(/CCCCC)\C(=O)N)Cc1ccccc1

InChI:

InChI=1/C14H20N2O2/c1-2-3-5-10-13(14(15)17)16-18-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H2,15,17)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2795 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.95069	SlogP: 2.8912	Reactive groups: 0

Topological Properties
Globularity: 0.0577235	Sterimol/B1: 2.73506	Sterimol/B2: 3.67307	Sterimol/B3: 3.74289
Sterimol/B4: 5.45186	Sterimol/L: 17.8732

Surface and Volume Properties
Accessible surface: 533.605	Positive charged surface: 363.689	Negative charged surface: 169.916	Volume: 260.25
Hydrophobic surface: 399.626	Hydrophilic surface: 133.979

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

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.