MMsINC Database Search


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MMsINC code: MMs00239033

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)Cc1ccc(cc1)C)CC

InChI:

InChI=1/C18H20N2O2/c1-4-22-18(21)17-11-16-15(9-10-19(16)3)20(17)12-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7493 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.9785	SlogP: 4.13882	Reactive groups: 0

Topological Properties
Globularity: 0.130393	Sterimol/B1: 2.72387	Sterimol/B2: 3.36043	Sterimol/B3: 4.23082
Sterimol/B4: 9.09153	Sterimol/L: 13.4818

Surface and Volume Properties
Accessible surface: 545.748	Positive charged surface: 354.644	Negative charged surface: 191.103	Volume: 302.375
Hydrophobic surface: 453.721	Hydrophilic surface: 92.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.