MMsINC Database Search


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MMsINC code: MMs00541772

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O(C)c1c2NC(C=C(c2ccc1)C)(C)C

InChI:

InChI=1/C13H17NO/c1-9-8-13(2,3)14-12-10(9)6-5-7-11(12)15-4/h5-8,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.063 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.84476	SlogP: 3.3026	Reactive groups: 0

Topological Properties
Globularity: 0.126715	Sterimol/B1: 2.17676	Sterimol/B2: 2.64779	Sterimol/B3: 3.94544
Sterimol/B4: 7.33346	Sterimol/L: 10.7881

Surface and Volume Properties
Accessible surface: 424.635	Positive charged surface: 305.042	Negative charged surface: 119.593	Volume: 218.125
Hydrophobic surface: 358.274	Hydrophilic surface: 66.361

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.