MMsINC Database Search


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MMsINC code: MMs02848394

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N1C(CCC1C)C

InChI:

InChI=1/C13H18N2O/c1-10-8-9-11(2)15(10)13(16)14-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,16)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.684 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -2.529	SlogP: 3.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0886271	Sterimol/B1: 2.17698	Sterimol/B2: 2.64024	Sterimol/B3: 3.88412
Sterimol/B4: 7.03108	Sterimol/L: 13.5745

Surface and Volume Properties
Accessible surface: 450.928	Positive charged surface: 303.291	Negative charged surface: 147.637	Volume: 227.375
Hydrophobic surface: 392.44	Hydrophilic surface: 58.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.