MMsINC Database Search


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MMsINC code: MMs00730591

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(cc1C)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C14H16N2O2/c1-11-10-13(16-18-11)14(17)15-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2674 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.67481	SlogP: 2.34559	Reactive groups: 0

Topological Properties
Globularity: 0.0439395	Sterimol/B1: 2.59003	Sterimol/B2: 3.61823	Sterimol/B3: 3.61888
Sterimol/B4: 4.71154	Sterimol/L: 17.5324

Surface and Volume Properties
Accessible surface: 506.454	Positive charged surface: 294.825	Negative charged surface: 211.629	Volume: 245.75
Hydrophobic surface: 425.648	Hydrophilic surface: 80.806

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.