MMsINC Database Search


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MMsINC code: MMs00617787

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H14N2O2/c17-14(16-7-9-18-10-8-16)13-6-5-11-3-1-2-4-12(11)15-13/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.397 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.45796	SlogP: 1.7072	Reactive groups: 0

Topological Properties
Globularity: 0.0437334	Sterimol/B1: 3.12854	Sterimol/B2: 3.19344	Sterimol/B3: 3.51644
Sterimol/B4: 5.54061	Sterimol/L: 14.0838

Surface and Volume Properties
Accessible surface: 446.25	Positive charged surface: 301.13	Negative charged surface: 140.283	Volume: 233.75
Hydrophobic surface: 382.748	Hydrophilic surface: 63.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.