MMsINC Database Search


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MMsINC code: MMs00873286

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)CCCC)ccc1

InChI:

InChI=1/C18H18N2O2/c1-2-3-11-17-19-16-10-5-4-9-15(16)18(22)20(17)13-7-6-8-14(21)12-13/h4-10,12,21H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4366 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.78694	SlogP: 4.2728	Reactive groups: 0

Topological Properties
Globularity: 0.113668	Sterimol/B1: 2.0397	Sterimol/B2: 3.79014	Sterimol/B3: 3.97217
Sterimol/B4: 9.91577	Sterimol/L: 13.3766

Surface and Volume Properties
Accessible surface: 545.123	Positive charged surface: 348.958	Negative charged surface: 196.166	Volume: 292.125
Hydrophobic surface: 433.641	Hydrophilic surface: 111.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.