MMsINC Database Search


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MMsINC code: MMs00110984

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(CNc2ccccc2)C(=O)CC1

InChI:

InChI=1/C11H12N2O2/c14-10-6-7-11(15)13(10)8-12-9-4-2-1-3-5-9/h1-5,12H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4175 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.25341	SlogP: 1.205	Reactive groups: 0

Topological Properties
Globularity: 0.127918	Sterimol/B1: 2.9354	Sterimol/B2: 2.93849	Sterimol/B3: 3.81609
Sterimol/B4: 4.68852	Sterimol/L: 12.2673

Surface and Volume Properties
Accessible surface: 403.778	Positive charged surface: 247.603	Negative charged surface: 156.175	Volume: 194.5
Hydrophobic surface: 304.346	Hydrophilic surface: 99.432

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.