MMsINC Database Search


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MMsINC code: MMs01183658

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O1CCCC1C(=O)N(Cc1cc2c(nc1)cccc2)C1CC1

InChI:

InChI=1/C18H20N2O2/c21-18(17-6-3-9-22-17)20(15-7-8-15)12-13-10-14-4-1-2-5-16(14)19-11-13/h1-2,4-5,10-11,15,17H,3,6-9,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.145 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.26096	SlogP: 3.1712	Reactive groups: 0

Topological Properties
Globularity: 0.122464	Sterimol/B1: 2.84981	Sterimol/B2: 3.11093	Sterimol/B3: 4.44409
Sterimol/B4: 7.78279	Sterimol/L: 14.0638

Surface and Volume Properties
Accessible surface: 535.372	Positive charged surface: 354.498	Negative charged surface: 176.001	Volume: 295.5
Hydrophobic surface: 440.325	Hydrophilic surface: 95.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.