MMsINC Database Search


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MMsINC code: MMs02825465

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1Nc2c(ccc(N(C)C)c2)C(C)=C1C

InChI:

InChI=1/C13H16N2O/c1-8-9(2)13(16)14-12-7-10(15(3)4)5-6-11(8)12/h5-7H,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2489 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.48995	SlogP: 2.4981	Reactive groups: 0

Topological Properties
Globularity: 0.0197314	Sterimol/B1: 2.19744	Sterimol/B2: 2.4932	Sterimol/B3: 2.66025
Sterimol/B4: 6.49806	Sterimol/L: 13.0701

Surface and Volume Properties
Accessible surface: 428.348	Positive charged surface: 309.338	Negative charged surface: 119.011	Volume: 222.625
Hydrophobic surface: 359.568	Hydrophilic surface: 68.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.