MMsINC Database Search


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MMsINC code: MMs02215599

Type: Neutral
Formula: C₁₈H₂₈N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)N1CCC(CC1)C(C)C

InChI:

InChI=1/C18H28N2O/c1-13(2)15-9-11-20(12-10-15)18(21)19-17-8-6-5-7-16(17)14(3)4/h5-8,13-15H,9-12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.611 kcal/mol

Physical Properties
Molecular Weight: 288.435 g/mol	logS: -4.81292	SlogP: 4.7099	Reactive groups: 0

Topological Properties
Globularity: 0.0660983	Sterimol/B1: 2.52607	Sterimol/B2: 2.72695	Sterimol/B3: 4.71931
Sterimol/B4: 7.33588	Sterimol/L: 15.7733

Surface and Volume Properties
Accessible surface: 562.486	Positive charged surface: 399.817	Negative charged surface: 162.669	Volume: 312.875
Hydrophobic surface: 455.523	Hydrophilic surface: 106.963

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.