MMsINC Database Search


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MMsINC code: MMs00854393

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(N)C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C13H14N2O/c14-13(16)10-6-3-5-9-8-4-1-2-7-11(8)15-12(9)10/h1-2,4,7,10,15H,3,5-6H2,(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3451 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.91671	SlogP: 2.07307	Reactive groups: 0

Topological Properties
Globularity: 0.0479026	Sterimol/B1: 2.51419	Sterimol/B2: 3.20849	Sterimol/B3: 4.07988
Sterimol/B4: 4.63038	Sterimol/L: 12.3

Surface and Volume Properties
Accessible surface: 417.332	Positive charged surface: 271.199	Negative charged surface: 140.289	Volume: 209.5
Hydrophobic surface: 304.187	Hydrophilic surface: 113.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.