MMsINC Database Search


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MMsINC code: MMs00620521

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NC(CC)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H17NO/c1-3-11(2)16-15(17)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,3H2,1-2H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2303 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -4.26508	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0640453	Sterimol/B1: 2.31705	Sterimol/B2: 2.7137	Sterimol/B3: 5.09015
Sterimol/B4: 5.12672	Sterimol/L: 14.694

Surface and Volume Properties
Accessible surface: 474.605	Positive charged surface: 276.862	Negative charged surface: 186.232	Volume: 240.625
Hydrophobic surface: 401.271	Hydrophilic surface: 73.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.