MMsINC Database Search


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MMsINC code: MMs02677948

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(NC(CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H17NO/c1-3-11(2)16-15(17)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,3H2,1-2H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8508 kcal/mol

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

Topological Properties
Globularity: 0.077151	Sterimol/B1: 2.27552	Sterimol/B2: 4.17371	Sterimol/B3: 5.21305
Sterimol/B4: 5.49602	Sterimol/L: 13.5658

Surface and Volume Properties
Accessible surface: 463.269	Positive charged surface: 276.513	Negative charged surface: 175.354	Volume: 240.75
Hydrophobic surface: 398.554	Hydrophilic surface: 64.715

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.