MMsINC Database Search


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MMsINC code: MMs02663227

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ncccc1)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H22N2O/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(21)20-17-6-4-5-11-19-17/h4-11,13-14H,12H2,1-3H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7152 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.69081	SlogP: 4.02227	Reactive groups: 0

Topological Properties
Globularity: 0.0570519	Sterimol/B1: 2.0293	Sterimol/B2: 4.63883	Sterimol/B3: 4.91706
Sterimol/B4: 5.41267	Sterimol/L: 18.0823

Surface and Volume Properties
Accessible surface: 561.801	Positive charged surface: 380.029	Negative charged surface: 181.772	Volume: 298.5
Hydrophobic surface: 458.796	Hydrophilic surface: 103.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.