MMsINC Database Search


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MMsINC code: MMs03033410

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c(n(c1)CCOC)cccc2

InChI:

InChI=1/C20H18N2O2/c1-24-11-10-22-13-14(15-6-3-5-9-19(15)22)12-17-16-7-2-4-8-18(16)21-20(17)23/h2-9,12-13H,10-11H2,1H3,(H,21,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3656 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.31923	SlogP: 4.0468	Reactive groups: 0

Topological Properties
Globularity: 0.147113	Sterimol/B1: 2.3464	Sterimol/B2: 3.46367	Sterimol/B3: 5.16997
Sterimol/B4: 9.40677	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 566.683	Positive charged surface: 361.36	Negative charged surface: 201.401	Volume: 314.25
Hydrophobic surface: 472.076	Hydrophilic surface: 94.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.