MMsINC Database Search


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MMsINC code: MMs02672248

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=CNC1CCCCc2c1cccc2

InChI:

InChI=1/C12H15NO/c14-9-13-12-8-4-2-6-10-5-1-3-7-11(10)12/h1,3,5,7,9,12H,2,4,6,8H2,(H,13,14)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0682 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.84337	SlogP: 2.29557	Reactive groups: 0

Topological Properties
Globularity: 0.230316	Sterimol/B1: 2.4271	Sterimol/B2: 3.07918	Sterimol/B3: 4.00296
Sterimol/B4: 7.58823	Sterimol/L: 9.9072

Surface and Volume Properties
Accessible surface: 391.664	Positive charged surface: 263.149	Negative charged surface: 128.515	Volume: 198.375
Hydrophobic surface: 317.503	Hydrophilic surface: 74.161

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.