MMsINC Database Search


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MMsINC code: MMs00467895

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O2/c1-22-17-9-5-4-8-15(17)12-20-18(21)16-10-13-6-2-3-7-14(13)11-19-16/h2-9,16,19H,10-12H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3686 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.3001	SlogP: 2.55867	Reactive groups: 0

Topological Properties
Globularity: 0.0649869	Sterimol/B1: 2.07573	Sterimol/B2: 2.84987	Sterimol/B3: 4.42625
Sterimol/B4: 7.00501	Sterimol/L: 16.1423

Surface and Volume Properties
Accessible surface: 566.5	Positive charged surface: 384.153	Negative charged surface: 182.347	Volume: 299.25
Hydrophobic surface: 487.884	Hydrophilic surface: 78.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.