MMsINC Database Search


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MMsINC code: MMs02108477

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1[nH]ccc1

InChI:

InChI=1/C13H14N2O/c1-10-4-6-11(7-5-10)9-15-13(16)12-3-2-8-14-12/h2-8,14H,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8035 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.36897	SlogP: 2.51952	Reactive groups: 0

Topological Properties
Globularity: 0.0680649	Sterimol/B1: 3.29027	Sterimol/B2: 3.61663	Sterimol/B3: 3.619
Sterimol/B4: 5.10693	Sterimol/L: 15.413

Surface and Volume Properties
Accessible surface: 466.038	Positive charged surface: 264.274	Negative charged surface: 201.764	Volume: 223.625
Hydrophobic surface: 359.087	Hydrophilic surface: 106.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.