MMsINC Database Search


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MMsINC code: MMs02672348

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H22N2O/c1-4-14-5-9-16(10-6-14)19-18(21)20-17-11-7-15(8-12-17)13(2)3/h5-13H,4H2,1-3H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0166 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -5.74555	SlogP: 5.01637	Reactive groups: 0

Topological Properties
Globularity: 0.0374319	Sterimol/B1: 2.15931	Sterimol/B2: 2.69052	Sterimol/B3: 4.1697
Sterimol/B4: 6.57963	Sterimol/L: 17.5192

Surface and Volume Properties
Accessible surface: 577.281	Positive charged surface: 378.189	Negative charged surface: 199.091	Volume: 299.875
Hydrophobic surface: 454.309	Hydrophilic surface: 122.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.