MMsINC Database Search


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MMsINC code: MMs00597034

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1NC2(CCCC2)Cc2c1cccc2

InChI:

InChI=1/C13H15NO/c15-12-11-6-2-1-5-10(11)9-13(14-12)7-3-4-8-13/h1-2,5-6H,3-4,7-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6735 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.6708	SlogP: 2.28527	Reactive groups: 0

Topological Properties
Globularity: 0.148349	Sterimol/B1: 2.97458	Sterimol/B2: 3.32096	Sterimol/B3: 3.70188
Sterimol/B4: 5.74608	Sterimol/L: 12.2321

Surface and Volume Properties
Accessible surface: 401.321	Positive charged surface: 258.492	Negative charged surface: 142.829	Volume: 205.75
Hydrophobic surface: 345.094	Hydrophilic surface: 56.227

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.