MMsINC Database Search


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MMsINC code: MMs00717405

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NCc1ccccc1C)C(=O)NCCCC

InChI:

InChI=1/C14H20N2O2/c1-3-4-9-15-13(17)14(18)16-10-12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0199 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.2217	SlogP: 1.79392	Reactive groups: 0

Topological Properties
Globularity: 0.0444759	Sterimol/B1: 3.16028	Sterimol/B2: 3.66116	Sterimol/B3: 4.06111
Sterimol/B4: 4.27957	Sterimol/L: 18.1245

Surface and Volume Properties
Accessible surface: 529.295	Positive charged surface: 349.098	Negative charged surface: 180.197	Volume: 258.625
Hydrophobic surface: 403.926	Hydrophilic surface: 125.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.