MMsINC Database Search


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MMsINC code: MMs00136579

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C18H18N2O/c21-18(19-17-9-5-2-6-10-17)20-13-11-16(12-14-20)15-7-3-1-4-8-15/h1-11H,12-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.081 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.63627	SlogP: 4.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0685962	Sterimol/B1: 3.23162	Sterimol/B2: 3.37788	Sterimol/B3: 4.47831
Sterimol/B4: 5.01398	Sterimol/L: 17.7399

Surface and Volume Properties
Accessible surface: 540.468	Positive charged surface: 337.577	Negative charged surface: 202.891	Volume: 284.375
Hydrophobic surface: 490.212	Hydrophilic surface: 50.256

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.